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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:33:16 UTC

Update Date

2021-09-26 23:05:19 UTC

HMDB ID

HMDB0252625

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphothiophosphoric acid-adenylate ester

Description

({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonothioic acid belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on ({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonothioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphothiophosphoric acid-adenylate ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphothiophosphoric acid-adenylate ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004261506532D          

 31 33  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END

HMDB0252625
     RDKit          3D
Phosphothiophosphoric acid-adenylate ester
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1510   -2.9904    2.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -2.6546    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -3.6398    0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -3.3833   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.1362   -0.5619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.0895    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.3755    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -0.2081    1.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.7650    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.2326    0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    0.8589   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.6662   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    1.5529   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.8864    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.6883    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.0294    1.2462 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7526    0.7684    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    2.6680    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    0.0364    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.4123    1.5652 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0129   -1.2285    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -2.4233    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -2.2029    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570   -1.5517   -0.0007 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1917   -1.9689    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    0.1334   -0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -2.2175   -1.4189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.7647   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    2.9607   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    2.3631   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    2.7458   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -3.3298    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162   -2.9078    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -4.1664   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    1.8188    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.5055   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    1.0430   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    2.6373   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    2.2621    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.7385    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -2.4742   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -2.9067   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    0.6042    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    3.6862   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    2.6223   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    2.7485    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    3.4807   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 22 41  1  0
 25 42  1  0
 26 43  1  0
 28 44  1  0
 29 45  1  0
 30 46  1  0
 31 47  1  0
M  END


  Mrv1533004261506532D          

 31 33  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252625

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)

> <INCHI_KEY>
NLTUCYMLOPLUHL-UHFFFAOYSA-N

> <FORMULA>
C10H16N5O12P3S

> <MOLECULAR_WEIGHT>
523.24

> <EXACT_MASS>
522.972903143

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.98838498649452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonothioic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-4.439777025334128

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8013939602588511

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0290042649615696

> <JCHEM_PKA_STRONGEST_BASIC>
4.962805373044307

> <JCHEM_POLAR_SURFACE_AREA>
262.05999999999995

> <JCHEM_REFRACTIVITY>
103.8052

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonothioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252625
     RDKit          3D
Phosphothiophosphoric acid-adenylate ester
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1510   -2.9904    2.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -2.6546    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -3.6398    0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -3.3833   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.1362   -0.5619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.0895    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.3755    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -0.2081    1.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.7650    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.2326    0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    0.8589   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.6662   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    1.5529   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.8864    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.6883    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.0294    1.2462 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7526    0.7684    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    2.6680    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    0.0364    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.4123    1.5652 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0129   -1.2285    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -2.4233    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -2.2029    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570   -1.5517   -0.0007 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1917   -1.9689    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    0.1334   -0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -2.2175   -1.4189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.7647   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    2.9607   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    2.3631   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    2.7458   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -3.3298    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162   -2.9078    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -4.1664   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    1.8188    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.5055   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    1.0430   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    2.6373   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    2.2621    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.7385    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -2.4742   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -2.9067   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    0.6042    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    3.6862   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    2.6223   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    2.7485    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    3.4807   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 22 41  1  0
 25 42  1  0
 26 43  1  0
 28 44  1  0
 29 45  1  0
 30 46  1  0
 31 47  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.861  -2.162   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -6.107  -3.068   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -7.012  -1.822   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.202  -4.313   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.353  -3.973   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -8.760  -3.346   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -8.133  -1.940   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.386  -4.753   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.167  -2.720   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0     -11.413  -3.625   0.000  0.00  0.00           P+0
HETATM   27  S   UNK     0     -12.658  -4.530   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0     -12.318  -2.379   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.507  -4.871   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.701  -1.114   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   13                                                            
CONECT   31   12                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0252625
HETATM    1  N1  UNL     1      -6.151  -2.990   2.153  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.126  -2.655   1.231  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.594  -3.640   0.488  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.604  -3.383  -0.418  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.162  -2.136  -0.562  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.637  -1.089   0.140  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.644  -1.375   1.056  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.959  -0.208   1.630  1.00  0.00           N  
HETATM    9  C5  UNL     1      -4.185   0.765   1.100  1.00  0.00           C  
HETATM   10  N5  UNL     1      -3.359   0.233   0.173  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.371   0.859  -0.646  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.076   0.666  -0.114  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.264   1.553  -0.800  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.951   1.886   0.047  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.638   0.688   0.297  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.007   1.029   1.246  1.00  0.00           P  
HETATM   17  O3  UNL     1       2.753   0.768   2.707  1.00  0.00           O  
HETATM   18  O4  UNL     1       3.388   2.668   1.012  1.00  0.00           O  
HETATM   19  O5  UNL     1       4.269   0.036   0.728  1.00  0.00           O  
HETATM   20  P2  UNL     1       4.249  -1.412   1.565  1.00  0.00           P  
HETATM   21  O6  UNL     1       4.013  -1.229   3.045  1.00  0.00           O  
HETATM   22  O7  UNL     1       3.012  -2.423   0.969  1.00  0.00           O  
HETATM   23  O8  UNL     1       5.735  -2.203   1.336  1.00  0.00           O  
HETATM   24  P3  UNL     1       6.557  -1.552  -0.001  1.00  0.00           P  
HETATM   25  O9  UNL     1       8.192  -1.969   0.081  1.00  0.00           O  
HETATM   26  O10 UNL     1       6.387   0.133  -0.059  1.00  0.00           O  
HETATM   27  S1  UNL     1       5.823  -2.218  -1.419  1.00  0.00           S  
HETATM   28  C9  UNL     1      -1.078   2.765  -1.118  1.00  0.00           C  
HETATM   29  O11 UNL     1      -1.202   2.961  -2.501  1.00  0.00           O  
HETATM   30  C10 UNL     1      -2.471   2.363  -0.616  1.00  0.00           C  
HETATM   31  O12 UNL     1      -3.448   2.746  -1.530  1.00  0.00           O  
HETATM   32  H1  UNL     1      -7.067  -3.330   1.792  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.016  -2.908   3.184  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.169  -4.166  -1.021  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.193   1.819   1.349  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.377   0.506  -1.697  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.056   1.043  -1.732  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.591   2.637  -0.415  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.628   2.262   1.040  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.260   2.739   0.585  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.037  -2.474  -0.018  1.00  0.00           H  
HETATM   42  H11 UNL     1       8.298  -2.907  -0.191  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.237   0.604   0.117  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.731   3.686  -0.598  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.361   2.622  -2.948  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.653   2.749   0.388  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.183   3.481  -2.113  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   34
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   35
CONECT   10   11
CONECT   11   12   30   36
CONECT   12   13
CONECT   13   14   28   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   40
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   41
CONECT   23   24
CONECT   24   25   26   27   27
CONECT   25   42
CONECT   26   43
CONECT   28   29   30   44
CONECT   29   45
CONECT   30   31   46
CONECT   31   47
END

HMDB0252625
     RDKit          3D
Phosphothiophosphoric acid-adenylate ester
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1510   -2.9904    2.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -2.6546    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -3.6398    0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -3.3833   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.1362   -0.5619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.0895    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.3755    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -0.2081    1.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.7650    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.2326    0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    0.8589   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.6662   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    1.5529   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.8864    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.6883    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.0294    1.2462 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7526    0.7684    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    2.6680    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    0.0364    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.4123    1.5652 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0129   -1.2285    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -2.4233    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -2.2029    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570   -1.5517   -0.0007 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1917   -1.9689    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    0.1334   -0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -2.2175   -1.4189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.7647   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    2.9607   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    2.3631   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    2.7458   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -3.3298    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162   -2.9078    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -4.1664   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    1.8188    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.5055   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    1.0430   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    2.6373   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    2.2621    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.7385    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -2.4742   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -2.9067   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    0.6042    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    3.6862   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    2.6223   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    2.7485    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    3.4807   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 22 41  1  0
 25 42  1  0
 26 43  1  0
 28 44  1  0
 29 45  1  0
 30 46  1  0
 31 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonothioate	Generator
ATP,g S	Generator
ATP,Γ S	Generator

Chemical Formula

C₁₀H₁₆N₅O₁₂P₃S

Average Molecular Weight

523.24

Monoisotopic Molecular Weight

522.972903143

IUPAC Name

({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonothioic acid

Traditional Name

({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonothioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C1O

InChI Identifier

InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)

InChI Key

NLTUCYMLOPLUHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Organic thiophosphoric acid or derivatives
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Amine
Organic oxygen compound
Primary amine
Alcohol
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.5	ALOGPS
logP	-4.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	262.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.81 m³·mol⁻¹	ChemAxon
Polarizability	40.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.216	30932474
DeepCCS	[M-H]-	178.397	30932474
DeepCCS	[M-2H]-	214.986	30932474
DeepCCS	[M+Na]+	190.781	30932474
AllCCS	[M+H]+	200.7	32859911
AllCCS	[M+H-H2O]+	199.0	32859911
AllCCS	[M+NH4]+	202.2	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	193.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.0369 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	647.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	237.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	25.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	354.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	287.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	909.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	563.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	77.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	628.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	171.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	826.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	525.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	515.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphothiophosphoric acid-adenylate ester	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C1O	5079.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C1O	2867.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C1O	4439.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4070.5	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3740.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6796.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4085.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3823.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6714.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4093.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3865.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	6691.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4134.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3897.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	6795.0	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	4095.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	3840.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	6671.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4071.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3847.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6688.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	4098.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	3871.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	6669.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #16	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4077.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #16	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3845.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #16	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6701.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	4106.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	3872.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	6646.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #18	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4075.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #18	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3831.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #18	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6724.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #19	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4084.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #19	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3873.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #19	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	6702.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4078.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3743.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6825.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #20	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4118.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #20	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3904.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #20	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6806.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #21	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C	4121.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #21	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C	3942.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #21	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C	6554.4	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O	4169.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O	3985.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O	6448.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #23	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	4119.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #23	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3925.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #23	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	6603.4	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	4139.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	3989.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	6518.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #25	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(O)=S	4182.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #25	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(O)=S	4029.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #25	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(O)=S	6606.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #26	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	4129.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #26	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3918.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #26	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	6598.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	4142.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	3990.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	6486.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #28	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	4192.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #28	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	4037.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #28	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	6575.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4152.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3964.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	6539.0	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4054.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3744.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6822.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #30	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4165.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #30	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4031.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #30	C[Si](C)(C)OP(O)(=S)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	6644.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4073.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3760.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6840.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	4107.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	3830.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	6660.4	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4083.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3838.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6677.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	4108.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	3861.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	6654.4	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4085.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3839.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6691.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	4113.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	3866.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	6635.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4017.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3747.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6418.0	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	4075.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	3887.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O	6151.4	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4023.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3819.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6348.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4062.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3889.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	6230.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4077.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3910.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	6259.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4030.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3810.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6338.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4061.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3890.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	6186.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4078.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3916.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	6203.4	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4066.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3872.1	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	6243.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4066.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3918.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	6299.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4018.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3846.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6307.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4002.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3753.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6446.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	4067.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	3902.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C	6167.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4011.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3832.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6360.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4054.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3903.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	6246.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4065.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3924.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6277.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4022.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3820.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6347.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4057.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3900.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	6197.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4068.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3926.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6215.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4061.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3882.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	6254.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #28	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4059.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #28	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3928.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #28	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6310.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	4061.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3894.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	6207.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4051.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3796.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6345.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	4099.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	3990.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O	6029.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #31	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S	4138.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #31	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S	4027.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #31	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S	6044.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4104.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3972.0	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	6078.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #33	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C	4115.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #33	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C	4026.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #33	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C	6139.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4107.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3961.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	6044.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #35	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	4121.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #35	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	4029.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #35	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(O)(=S)O[Si](C)(C)C	6079.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #36	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4119.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #36	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4002.1	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #36	C[Si](C)(C)OP(=S)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	6147.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4008.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3751.0	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6444.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4054.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3798.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6305.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4002.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3733.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6476.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4040.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3801.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6380.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4043.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3824.1	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	6420.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4030.5	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3833.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,4TMS,isomer #9	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6296.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3973.5	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3737.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6088.4	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4018.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3832.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	5971.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3991.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3797.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5970.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4050.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3892.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5764.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4068.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3908.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5735.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4041.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3876.1	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5828.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #15	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4049.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #15	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3912.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #15	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5843.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4046.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3865.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5780.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4053.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3914.0	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5770.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4046.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3894.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5851.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3983.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3805.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5983.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4039.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3805.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5869.0	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4046.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3906.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5782.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4059.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3923.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5753.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4036.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3889.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5845.8	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4042.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3926.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5861.0	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4045.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3875.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5792.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4048.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3924.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5781.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4043.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3905.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #26	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5862.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4093.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3951.0	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5605.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #28	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C	4099.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #28	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C	3997.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #28	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C	5631.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	4097.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3977.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	5697.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3966.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3721.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6147.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #30	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	4102.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #30	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3971.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #30	C[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	5643.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4018.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3811.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5968.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4029.5	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3822.5	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	5937.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3974.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3706.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6121.4	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4024.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3807.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(=S)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5899.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4034.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3827.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	5859.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4015.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3790.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5974.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4655.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4183.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6867.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4664.9	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4238.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6803.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4672.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4329.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	6720.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4654.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4374.1	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	6714.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	4662.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	4255.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC1N1C=NC2=C(N)N=CN=C21	6750.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4649.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4267.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6769.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	4668.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	4335.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	6715.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4658.5	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4257.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6761.0	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	4677.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	4327.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O[Si](C)(C)C(C)(C)C	6677.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4660.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4247.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6812.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4672.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4340.1	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	6731.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4660.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4175.1	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6876.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4651.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4382.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	6725.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C	4686.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C	4312.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C	6625.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O	4717.5	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O	4404.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O)C1O	6542.0	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4682.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4302.2	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6699.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	4700.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	4413.7	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	6607.2	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(O)=S	4686.2	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(O)=S	4459.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OP(O)(O)=S	6610.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4692.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4286.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6681.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	4709.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	4406.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)C(O)C1O	6563.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	4704.3	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	4458.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)OP(O)(O)=S	6561.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4707.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4390.3	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	6632.7	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4646.8	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4190.6	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	6877.1	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4674.6	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4465.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OP(O)(=S)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	6628.9	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4646.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4246.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6810.3	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	4671.7	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	4241.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)OC(N2C=NC3=C(N)N=CN=C32)C1O	6738.0	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4657.0	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4253.9	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6757.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	4674.1	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	4321.8	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	6699.5	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4663.4	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4248.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(=S)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6751.6	Standard polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	4681.5	Semi standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	4317.4	Standard non polar	33892256
Phosphothiophosphoric acid-adenylate ester,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(O)(O)=S)C(O[Si](C)(C)C(C)(C)C)C1O	6667.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphothiophosphoric acid-adenylate ester GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphothiophosphoric acid-adenylate ester 10V, Positive-QTOF	splash10-00di-0000090000-1c2fd496d780893a6207	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphothiophosphoric acid-adenylate ester 20V, Positive-QTOF	splash10-00dr-0525290000-6c5363c3bd236dce1e1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphothiophosphoric acid-adenylate ester 40V, Positive-QTOF	splash10-000i-0900000000-0bb7a52e15946111b51c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphothiophosphoric acid-adenylate ester 10V, Negative-QTOF	splash10-00di-0000090000-103db852773ee36531b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphothiophosphoric acid-adenylate ester 20V, Negative-QTOF	splash10-00di-2610390000-0f7bb13bd90ff2635fe7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphothiophosphoric acid-adenylate ester 40V, Negative-QTOF	splash10-0a4i-4901500000-e9d4ac6eae8df78f26d3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2028

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Phosphothiophosphoric acid-adenylate ester (HMDB0252625)

MOL for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

3D MOL for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

3D SDF for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

3D-SDF for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

PDB for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

3D PDB for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

SMILES for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

INCHI for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

Structure for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

3D Structure for HMDB0252625 (Phosphothiophosphoric acid-adenylate ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra