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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:17:05 UTC

Update Date

2021-09-14 15:47:38 UTC

HMDB ID

HMDB0062646

Secondary Accession Numbers

HMDB62646

Metabolite Identification

Common Name

3'-phosphonato-5'-adenylyl Sulfate(4-)

Description

3'-phosphonato-5'-adenylyl Sulfate(4-) is also known as 3'-Phosphonatoadenosine 5'-phosphosulfate or PAPS. 3'-phosphonato-5'-adenylyl Sulfate(4-) is considered to be slightly soluble (in water) and acidic. 3'-phosphonato-5'-adenylyl Sulfate(4-) can be found throughout numerous foods such as Pigeon pea, New Zealand spinachs, White lupines, and Allspices

Structure

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


  Mrv1652303102017002D          

 31 33  0  0  0  0            999 V2000
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -5.0203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -6.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -7.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -6.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -4.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -6.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -5.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  1 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 28  4  1  0  0  0  0
 29  7  1  0  0  0  0
 30 26  1  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0062646
     RDKit          3D
3'-phosphonato-5'-adenylyl Sulfate(4-)
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.7443   -3.2297    0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -2.8802   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -3.7435   -0.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.3648   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.0990   -1.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -1.2240   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.5840   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -0.5293    0.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    0.5038    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.0773   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.9353   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    0.2786   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    1.0369   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.2357   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -0.8740   -1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.6825   -0.1182 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5429   -2.7110    0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -0.6200    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -2.5097   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -3.4265   -0.2826 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4436   -4.8236   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -3.4086    1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966   -2.7273   -0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    2.1537   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    3.2643   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    4.6774   -0.3033 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3991    5.7419    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    5.3372   -1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    4.3138    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    1.5447    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.4984    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -3.3927    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025   -3.3269   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -4.1136   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.4822    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.7341   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.4109   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.0657    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    0.8560   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.5684    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -1.9366    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    2.3540    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    6.3066   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    4.9473    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.7349    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.4167    2.1124 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  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 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
 23 41  1  0
 24 42  1  0
 28 43  1  0
 29 44  1  0
 30 45  1  0
 31 46  1  0
M  END


  Mrv1652303102017002D          

 31 33  0  0  0  0            999 V2000
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -5.0203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -6.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -7.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -6.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -4.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -6.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -5.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  1 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 28  4  1  0  0  0  0
 29  7  1  0  0  0  0
 30 26  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062646

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)

> <INCHI_KEY>
GACDQMDRPRGCTN-UHFFFAOYSA-N

> <FORMULA>
C10H15N5O13P2S

> <MOLECULAR_WEIGHT>
507.26

> <EXACT_MASS>
506.986230733

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37643244504616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-5.7470361976147775

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.8553623074051853

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3586293230701285

> <JCHEM_PKA_STRONGEST_BASIC>
3.938960906987655

> <JCHEM_POLAR_SURFACE_AREA>
275.9699999999999

> <JCHEM_REFRACTIVITY>
94.93319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062646
     RDKit          3D
3'-phosphonato-5'-adenylyl Sulfate(4-)
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.7443   -3.2297    0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -2.8802   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -3.7435   -0.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.3648   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.0990   -1.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -1.2240   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.5840   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -0.5293    0.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    0.5038    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.0773   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.9353   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    0.2786   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    1.0369   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.2357   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -0.8740   -1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.6825   -0.1182 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5429   -2.7110    0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -0.6200    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -2.5097   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -3.4265   -0.2826 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4436   -4.8236   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -3.4086    1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966   -2.7273   -0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    2.1537   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    3.2643   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    4.6774   -0.3033 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3991    5.7419    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    5.3372   -1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    4.3138    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    1.5447    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.4984    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -3.3927    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025   -3.3269   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -4.1136   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.4822    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.7341   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.4109   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.0657    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    0.8560   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.5684    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -1.9366    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    2.3540    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    6.3066   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    4.9473    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.7349    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.4167    2.1124 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  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 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
 23 41  1  0
 24 42  1  0
 28 43  1  0
 29 44  1  0
 30 45  1  0
 31 46  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.900  -8.466   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -2.146  -9.371   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -3.051  -8.125   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.392 -10.276   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -3.231 -11.808   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -3.070 -13.340   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.699 -11.647   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       1.095  -9.114   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      -0.049  -8.084   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.241 -10.617   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.762 -11.969   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.240 -10.145   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.065 -10.259   0.000  0.00  0.00           O+0
CONECT    1    2   10   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   28                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   29                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   12   15                                                  
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25    1                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30   31                                             
CONECT   27   26                                                            
CONECT   28    4                                                            
CONECT   29    7                                                            
CONECT   30   26                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0062646
HETATM    1  N1  UNL     1      -5.744  -3.230   0.348  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.514  -2.880  -0.241  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.751  -3.744  -0.939  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.582  -3.365  -1.484  1.00  0.00           C  
HETATM    5  N3  UNL     1      -2.108  -2.099  -1.362  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.872  -1.224  -0.660  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.061  -1.584  -0.098  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.581  -0.529   0.522  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.739   0.504   0.364  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.690   0.077  -0.362  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.599   0.935  -0.715  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.501   0.279  -1.209  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.621   1.037  -0.983  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.707   0.236  -0.253  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.088  -0.874  -1.004  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.279  -1.682  -0.118  1.00  0.00           P  
HETATM   17  O3  UNL     1       2.543  -2.711   0.745  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.158  -0.620   0.866  1.00  0.00           O  
HETATM   19  O5  UNL     1       4.283  -2.510  -1.176  1.00  0.00           O  
HETATM   20  S1  UNL     1       5.399  -3.426  -0.283  1.00  0.00           S  
HETATM   21  O6  UNL     1       5.444  -4.824  -0.783  1.00  0.00           O  
HETATM   22  O7  UNL     1       5.051  -3.409   1.183  1.00  0.00           O  
HETATM   23  O8  UNL     1       6.897  -2.727  -0.521  1.00  0.00           O  
HETATM   24  C9  UNL     1       0.228   2.154  -0.028  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.175   3.264  -0.753  1.00  0.00           O  
HETATM   26  P2  UNL     1       0.590   4.677  -0.303  1.00  0.00           P  
HETATM   27  O10 UNL     1      -0.399   5.742   0.156  1.00  0.00           O  
HETATM   28  O11 UNL     1       1.428   5.337  -1.621  1.00  0.00           O  
HETATM   29  O12 UNL     1       1.678   4.314   0.947  1.00  0.00           O  
HETATM   30  C10 UNL     1      -1.052   1.545   0.562  1.00  0.00           C  
HETATM   31  O13 UNL     1      -1.867   2.498   1.108  1.00  0.00           O  
HETATM   32  H1  UNL     1      -5.798  -3.393   1.366  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.603  -3.327  -0.226  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.020  -4.114  -2.033  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.947   1.482   0.783  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.896   1.734  -1.424  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.054   1.411  -1.919  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.367  -0.066   0.759  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.618   0.856  -0.128  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.686  -0.568   1.726  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.039  -1.937   0.046  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.981   2.354   0.729  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.442   6.307  -1.551  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.524   4.947   1.670  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.765   0.735   1.255  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.837   2.417   2.112  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   24   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   22
CONECT   20   23
CONECT   23   41
CONECT   24   25   30   42
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   43
CONECT   29   44
CONECT   30   31   45
CONECT   31   46
END

HMDB0062646
     RDKit          3D
3'-phosphonato-5'-adenylyl Sulfate(4-)
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.7443   -3.2297    0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -2.8802   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -3.7435   -0.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.3648   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.0990   -1.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -1.2240   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.5840   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -0.5293    0.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    0.5038    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.0773   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.9353   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    0.2786   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    1.0369   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.2357   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -0.8740   -1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.6825   -0.1182 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5429   -2.7110    0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -0.6200    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -2.5097   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -3.4265   -0.2826 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4436   -4.8236   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -3.4086    1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966   -2.7273   -0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    2.1537   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    3.2643   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    4.6774   -0.3033 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3991    5.7419    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    5.3372   -1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    4.3138    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    1.5447    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.4984    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -3.3927    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025   -3.3269   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -4.1136   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.4822    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.7341   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.4109   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.0657    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    0.8560   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.5684    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -1.9366    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    2.3540    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    6.3066   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    4.9473    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.7349    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.4167    2.1124 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  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 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
 23 41  1  0
 24 42  1  0
 28 43  1  0
 29 44  1  0
 30 45  1  0
 31 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Phosphonato-5'-adenylyl sulfuric acid(4-)	Generator
3'-Phosphonato-5'-adenylyl sulphate(4-)	Generator
3'-Phosphonato-5'-adenylyl sulphuric acid(4-)	Generator
3'-Phosphoadenylyl sulfate	HMDB
3'-Phosphonato-5'-adenylyl sulfate	HMDB
3'-Phosphonato-5'-adenylyl sulfate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfate(4-)	HMDB
PAPS	HMDB
PAPS tetraanion	HMDB
PAPS(4-)	HMDB
3'-Phosphoadenylyl sulfuric acid	HMDB
3'-Phosphoadenylyl sulphate	HMDB
3'-Phosphoadenylyl sulphuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulfuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulphate	HMDB
3'-Phosphonato-5'-adenylyl sulphuric acid	HMDB
3'-Phosphonato-5'-adenylyl sulfuric acid tetraanion	HMDB
3'-Phosphonato-5'-adenylyl sulphate tetraanion	HMDB
3'-Phosphonato-5'-adenylyl sulphuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid tetraanion	HMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid(4-)	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate(4-)	HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid(4-)	HMDB
Phosphoadenosine phosphosulfate	HMDB
Phosphosulfate, phosphoadenosine	HMDB
Adenosine-3'-phosphate-5'-phosphosulfate	HMDB
Adenosine 3' phosphate 5' phosphosulfate	HMDB

Chemical Formula

C₁₀H₁₅N₅O₁₃P₂S

Average Molecular Weight

507.26

Monoisotopic Molecular Weight

506.986230733

IUPAC Name

[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid

Traditional Name

{[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1

InChI Identifier

InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)

InChI Key

GACDQMDRPRGCTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Sugar acid
Short-chain hydroxy acid
Beta-hydroxy acid
Fatty acid
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetraric acid (CHEBI:15674 )

Ontology

Not Available

Endogenous (HMDB: HMDB0062646)

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

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	5.79 g/l	ALOGPS
LogP	-0.04	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.65	ALOGPS
logP	-5.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	275.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.93 m³·mol⁻¹	ChemAxon
Polarizability	39.38 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]+	186.896	30932474
DeepCCS	[M-H]-	184.365	30932474
DeepCCS	[M-2H]-	218.614	30932474
DeepCCS	[M+Na]+	194.511	30932474
AllCCS	[M+H]+	199.6	32859911
AllCCS	[M+H-H2O]+	197.7	32859911
AllCCS	[M+NH4]+	201.3	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-phosphonato-5'-adenylyl Sulfate(4-)	NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1	4930.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-)	NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1	2855.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-)	NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1	4328.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4161.9	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O	4227.9	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O	4212.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4222.1	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O	4232.3	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4107.3	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3941.8	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	7274.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #10	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	4134.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #10	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	4089.7	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #10	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	6876.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O	4153.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O	4066.7	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O	6838.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C	4149.1	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C	4111.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C	7072.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4108.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	3972.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6990.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #3	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4084.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #3	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	3967.0	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #3	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6966.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	4104.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	3920.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	7058.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	4126.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	4057.2	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	7007.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4137.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4068.1	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	7051.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O	4160.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O	4019.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O	7100.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4133.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4100.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O	6802.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O	4133.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O	4054.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O	6782.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3985.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4058.1	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6633.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O	4031.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O	4144.8	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O	6306.2	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	4006.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	4152.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	6526.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	4054.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	4146.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	6378.4	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	4048.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	4217.0	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	6495.5	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #14	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	4025.1	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #14	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	4154.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #14	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	6389.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O	4053.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O	4160.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O	6235.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O	4063.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O	4238.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O	6282.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4059.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4149.1	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	6290.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4063.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4233.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	6352.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3943.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4054.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6601.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4000.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4035.0	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	6537.2	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4008.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4041.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6521.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	3998.1	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4062.0	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6479.2	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4022.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4037.8	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	6413.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	3991.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	4034.8	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	6359.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4020.3	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4113.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6511.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3989.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4159.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6462.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3909.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4135.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6237.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #10	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3936.3	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #10	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4217.1	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #10	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5898.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	3900.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	4217.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C	6105.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3950.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	4237.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	5855.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #13	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	3941.9	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #13	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	4321.8	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #13	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	5826.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3971.1	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4226.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	5908.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3964.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4311.7	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5914.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3968.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4215.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	5840.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3979.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4317.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5817.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #18	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3973.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #18	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	4307.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #18	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	5879.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3885.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4149.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6191.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3939.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4145.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	6009.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3909.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4153.8	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	5940.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3919.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4222.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6016.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	3911.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4108.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6159.4	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3958.3	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4104.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	5974.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3936.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4125.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	5931.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #9	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3951.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #9	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4207.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #9	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5976.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3842.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4217.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #1	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5888.4	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3907.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4394.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5416.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3921.9	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	4380.0	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	5468.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #12	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3919.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #12	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	4363.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #12	C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	5431.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3899.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4229.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	5588.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3874.3	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4244.8	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	5549.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3893.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4313.2	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5539.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3877.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4328.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5456.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3893.5	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4181.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	5556.4	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #7	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3910.9	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #7	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4257.1	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #7	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5549.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3889.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4283.1	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5484.6	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3904.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4305.0	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	5483.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4420.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O	4467.3	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O	4431.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4442.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O	4428.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4539.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4467.0	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	7076.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4533.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4529.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	6917.5	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4506.9	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4546.8	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	6815.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C(C)(C)C	4483.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C(C)(C)C	4578.7	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C(C)(C)C	6824.4	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4525.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4451.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6975.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4492.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4443.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6959.4	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4462.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4454.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	6895.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4528.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4551.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	6936.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4543.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4564.7	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6968.8	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	4523.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	4570.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	6856.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4517.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4539.7	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O	6860.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O	4487.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O	4544.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O	6756.7	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4558.6	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4778.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6620.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	4539.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	4889.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	6300.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4562.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4837.7	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	6560.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4560.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4889.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	6366.2	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OS(=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)C1OP(=O)(O)O	4536.1	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OS(=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)C1OP(=O)(O)O	4931.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OS(=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)C1OP(=O)(O)O	6299.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4544.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4782.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	6504.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4548.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4844.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	6327.4	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #16	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)C1OP(=O)(O)O)OS(=O)(=O)O	4533.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #16	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)C1OP(=O)(O)O)OS(=O)(=O)O	4892.7	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #16	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)C1OP(=O)(O)O)OS(=O)(=O)O	6250.4	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4550.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4820.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	6391.1	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4532.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4886.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	6323.2	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4525.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4773.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6586.3	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4521.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4811.3	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	6427.5	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4549.9	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4690.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6607.2	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4539.8	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	4718.4	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C21	6559.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4523.4	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4750.6	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6443.2	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4504.0	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4752.9	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	6385.9	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4496.2	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4802.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	6380.0	Standard polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4538.7	Semi standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4850.5	Standard non polar	33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6500.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 10V, Positive-QTOF	splash10-000i-2901310000-a33e993c071bb792b6f5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 20V, Positive-QTOF	splash10-000i-0900100000-91538fd4e2b64f203e05	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 40V, Positive-QTOF	splash10-000i-3900000000-f96ffb936f26966b7a51	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 10V, Negative-QTOF	splash10-0a7i-4900150000-72bfa7da97da01f8a1a7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 20V, Negative-QTOF	splash10-003r-6900000000-c33a5254e78e91e7e0b1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 40V, Negative-QTOF	splash10-004i-9300000000-cac8848466e032b4a3ca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 10V, Positive-QTOF	splash10-0a4i-0000090000-ba006402f6f0af41d779	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 20V, Positive-QTOF	splash10-01ri-0402920000-7d549a97dd2276b8b754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 40V, Positive-QTOF	splash10-01qi-0439100000-94b8e2004e4fb012c91d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 10V, Negative-QTOF	splash10-004i-0900000000-63709bad7395f9f33acc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 20V, Negative-QTOF	splash10-001i-0900000000-94a8fdc8360cf2577ca6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 40V, Negative-QTOF	splash10-003s-8900000000-0b1152e8f0b7373e9349	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB034848

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

990

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

Not Available

Showing metabocard for 3'-phosphonato-5'-adenylyl Sulfate(4-) (HMDB0062646)

MOL for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D MOL for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D SDF for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D-SDF for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

PDB for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D PDB for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

SMILES for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

INCHI for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

Structure for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

3D Structure for HMDB0062646 (3'-phosphonato-5'-adenylyl Sulfate(4-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra