Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:39:33 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259180

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triciribine phosphate

Description

MLS002702954 belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Based on a literature review very few articles have been published on MLS002702954. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triciribine phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triciribine phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112123392D          

 27 30  0  0  0  0            999 V2000
   -0.8869   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    2.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    2.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    3.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    3.4275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    3.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    2.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    4.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    4.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    3.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    1.3823    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0259180
     RDKit          3D
TRICIRIBINE PHOSPHATE
 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.8442    1.4863   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628    1.1770   -0.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    1.3130    0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.0324    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.1851    2.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    0.5542    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.1561    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -0.1966    0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.6551    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.5642   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.3475   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.5071   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.2905    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    1.2528    0.8132 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3310    1.5347    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.4455    0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    2.7463    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.3086    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.9015    1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -2.1508    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -2.4275    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.0389   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.2098   -2.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    0.0720   -3.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    0.5263   -2.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    0.7056   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.4195   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220    1.1904   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794    0.9984   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    2.6077   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    1.7179    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    0.7665    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.1410    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.1583    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -1.9296   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.1116   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -1.1307   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    0.5909   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.5021    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -3.3540    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -1.5801    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -2.7558   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -3.2400    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.0677   -4.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  2  1  0
 27  6  1  0
 20  9  1  0
 27 22  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
M  END


  Mrv1652309112123392D          

 27 30  0  0  0  0            999 V2000
   -0.8869   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    2.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    2.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    3.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    3.4275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    3.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    2.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    4.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    4.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    3.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    1.3823    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259180

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=C(N)C2=CN(C3OC(COP(O)(O)=O)C(O)C3O)C3=C2C1=NC=N3

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)

> <INCHI_KEY>
URLYINUFLXOMHP-UHFFFAOYSA-N

> <FORMULA>
C13H17N6O7P

> <MOLECULAR_WEIGHT>
400.288

> <EXACT_MASS>
400.089633909

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.362372993856056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-3,4-dihydroxyoxolan-2-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.7844289663495196

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.24691368206684

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.233757555905446

> <JCHEM_PKA_STRONGEST_BASIC>
8.332338060064059

> <JCHEM_POLAR_SURFACE_AREA>
191.00000000000003

> <JCHEM_REFRACTIVITY>
101.42819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-3,4-dihydroxyoxolan-2-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259180
     RDKit          3D
TRICIRIBINE PHOSPHATE
 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.8442    1.4863   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628    1.1770   -0.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    1.3130    0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.0324    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.1851    2.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    0.5542    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.1561    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -0.1966    0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.6551    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.5642   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.3475   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.5071   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.2905    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    1.2528    0.8132 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3310    1.5347    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.4455    0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    2.7463    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.3086    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.9015    1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -2.1508    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -2.4275    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.0389   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.2098   -2.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    0.0720   -3.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    0.5263   -2.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    0.7056   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.4195   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220    1.1904   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794    0.9984   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    2.6077   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    1.7179    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    0.7665    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.1410    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.1583    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -1.9296   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.1116   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -1.1307   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    0.5909   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.5021    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -3.3540    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -1.5801    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -2.7558   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -3.2400    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.0677   -4.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  2  1  0
 27  6  1  0
 20  9  1  0
 27 22  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.656  -2.293   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.495  -0.762   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.088  -0.135   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.641  -0.762   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.887   0.144   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.726   1.675   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.319   2.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.073   1.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173   2.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.697   3.766   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.843   3.766   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.748   5.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.272   6.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.518   7.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.764   6.477   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.288   5.012   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.229   6.953   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.373   5.922   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       7.838   6.398   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       9.303   6.874   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.314   4.933   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.362   7.863   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.518   8.922   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.192   6.953   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.741   0.144   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -3.825   2.580   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   14                                                            
CONECT   24   13                                                            
CONECT   25    9   26   27                                                  
CONECT   26   25    2                                                       
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0259180
HETATM    1  C1  UNL     1      -5.844   1.486  -1.743  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.763   1.177  -0.848  1.00  0.00           N  
HETATM    3  N2  UNL     1      -4.850   1.313   0.555  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.871   1.032   1.356  1.00  0.00           C  
HETATM    5  N3  UNL     1      -4.007   1.185   2.753  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.612   0.554   0.834  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.367   0.156   1.309  1.00  0.00           C  
HETATM    8  N4  UNL     1      -0.581  -0.197   0.265  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.752  -0.655   0.343  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.463  -0.564  -0.832  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.577  -1.347  -0.711  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.820  -0.507  -0.560  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.718   0.290   0.576  1.00  0.00           O  
HETATM   14  P1  UNL     1       5.058   1.253   0.813  1.00  0.00           P  
HETATM   15  O3  UNL     1       5.331   1.535   2.281  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.399   0.446   0.126  1.00  0.00           O  
HETATM   17  O5  UNL     1       4.860   2.746   0.032  1.00  0.00           O  
HETATM   18  C8  UNL     1       2.369  -2.309   0.411  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.977  -1.902   1.598  1.00  0.00           O  
HETATM   20  C9  UNL     1       0.856  -2.151   0.643  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.566  -2.427   1.957  1.00  0.00           O  
HETATM   22  C10 UNL     1      -1.282  -0.039  -0.886  1.00  0.00           C  
HETATM   23  N5  UNL     1      -1.077  -0.210  -2.205  1.00  0.00           N  
HETATM   24  C11 UNL     1      -2.078   0.072  -3.091  1.00  0.00           C  
HETATM   25  N6  UNL     1      -3.299   0.526  -2.711  1.00  0.00           N  
HETATM   26  C12 UNL     1      -3.529   0.706  -1.395  1.00  0.00           C  
HETATM   27  C13 UNL     1      -2.519   0.420  -0.520  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.822   1.190  -1.280  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.679   0.998  -2.710  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.898   2.608  -1.830  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.325   1.718   3.349  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.812   0.766   3.279  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.103   0.141   2.332  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.362  -0.158   1.139  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.710  -1.930  -1.664  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.959   0.112  -1.471  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.732  -1.131  -0.463  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.370   0.591  -0.871  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.997   3.502   0.642  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.622  -3.354   0.174  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.351  -1.580   2.273  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.288  -2.756  -0.087  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.086  -3.240   2.213  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.905  -0.068  -4.150  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   26
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   31   32
CONECT    6    7    7   27
CONECT    7    8   33
CONECT    8    9   22
CONECT    9   10   20   34
CONECT   10   11
CONECT   11   12   18   35
CONECT   12   13   36   37
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   42
CONECT   21   43
CONECT   22   23   27   27
CONECT   23   24   24
CONECT   24   25   44
CONECT   25   26   26
CONECT   26   27
END

HMDB0259180
     RDKit          3D
TRICIRIBINE PHOSPHATE
 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.8442    1.4863   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628    1.1770   -0.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    1.3130    0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.0324    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.1851    2.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    0.5542    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.1561    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -0.1966    0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.6551    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.5642   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.3475   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.5071   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.2905    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    1.2528    0.8132 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3310    1.5347    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.4455    0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    2.7463    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.3086    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.9015    1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -2.1508    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -2.4275    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.0389   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.2098   -2.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    0.0720   -3.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    0.5263   -2.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    0.7056   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.4195   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220    1.1904   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794    0.9984   -2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    2.6077   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    1.7179    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    0.7665    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.1410    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.1583    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -1.9296   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.1116   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -1.1307   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    0.5909   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.5021    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -3.3540    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -1.5801    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -2.7558   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -3.2400    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.0677   -4.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  2  1  0
 27  6  1  0
 20  9  1  0
 27 22  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
TRICIRIBINE phosphoric acid	Generator

Chemical Formula

C₁₃H₁₇N₆O₇P

Average Molecular Weight

400.288

Monoisotopic Molecular Weight

400.089633909

IUPAC Name

[(5-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-3,4-dihydroxyoxolan-2-yl)methoxy]phosphonic acid

Traditional Name

(5-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-3,4-dihydroxyoxolan-2-yl)methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CN1N=C(N)C2=CN(C3OC(COP(O)(O)=O)C(O)C3O)C3=C2C1=NC=N3

InChI Identifier

InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)

InChI Key

URLYINUFLXOMHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pyrrolo[2,3-d]pyrimidine
Pyrrolopyrimidine
Pyrrolo[3,4-d]pyridazine
Aminopyridazine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Pyridazine
Pyrimidine
Substituted pyrrole
Alkyl phosphate
Imidolactam
Pyrrole
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary amine
Amine
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	8.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.43 m³·mol⁻¹	ChemAxon
Polarizability	36.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.677	30932474
DeepCCS	[M-H]-	182.319	30932474
DeepCCS	[M-2H]-	216.487	30932474
DeepCCS	[M+Na]+	191.651	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.1	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	182.8	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TRICIRIBINE PHOSPHATE	CN1N=C(N)C2=CN(C3OC(COP(O)(O)=O)C(O)C3O)C3=C2C1=NC=N3	4319.3	Standard polar	33892256
TRICIRIBINE PHOSPHATE	CN1N=C(N)C2=CN(C3OC(COP(O)(O)=O)C(O)C3O)C3=C2C1=NC=N3	2229.9	Standard non polar	33892256
TRICIRIBINE PHOSPHATE	CN1N=C(N)C2=CN(C3OC(COP(O)(O)=O)C(O)C3O)C3=C2C1=NC=N3	3787.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
TRICIRIBINE PHOSPHATE,3TMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3531.3	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3368.1	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	6042.9	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #10	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	3522.5	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #10	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	3646.2	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #10	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	5894.5	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #2	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3546.3	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #2	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3462.6	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #2	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	6236.1	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #3	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3559.7	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #3	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3440.4	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #3	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	5945.6	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #4	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3558.6	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #4	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3471.0	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #4	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	5972.7	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #5	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3488.3	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #5	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3631.6	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #5	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	6180.1	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #6	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3549.9	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #6	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3443.7	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #6	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5955.9	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #7	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3559.0	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #7	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3474.4	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #7	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5984.5	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #8	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3483.8	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #8	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3637.1	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #8	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	6191.2	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #9	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	3581.6	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #9	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	3565.2	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TMS,isomer #9	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	5831.2	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3516.6	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3394.1	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5742.2	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #2	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3525.7	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #2	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3428.9	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #2	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5642.6	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #3	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3458.0	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #3	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3597.4	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #3	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5736.3	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #4	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3543.3	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #4	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3493.5	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #4	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	5521.8	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #5	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3488.4	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #5	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3602.3	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #5	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	5533.4	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #6	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3534.8	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #6	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3504.4	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #6	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5539.9	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #7	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3482.5	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #7	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3611.1	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #7	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5546.2	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #8	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	3501.5	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #8	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	3689.6	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TMS,isomer #8	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C3=C2C1=NC=N3	5372.7	Standard polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #1	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3519.0	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #1	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3426.6	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #1	CN1N=C(N[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5217.3	Standard polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #2	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3473.9	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #2	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3545.4	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #2	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5181.1	Standard polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #3	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3498.9	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #3	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	3600.2	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #3	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=C2C1=NC=N3	5064.4	Standard polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #4	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3485.7	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #4	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3615.5	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,5TMS,isomer #4	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=C2C1=NC=N3	5085.7	Standard polar	33892256
TRICIRIBINE PHOSPHATE,6TMS,isomer #1	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3492.6	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,6TMS,isomer #1	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	3528.5	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,6TMS,isomer #1	CN1N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=C2C1=NC=N3	4780.7	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4130.4	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4043.0	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	6147.3	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #10	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	4095.5	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #10	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	4260.0	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #10	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	5821.1	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #2	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4151.6	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #2	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4123.1	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #2	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	6170.3	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #3	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4122.6	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #3	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4081.6	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #3	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	6079.8	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #4	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4144.8	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #4	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4110.6	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #4	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	6011.9	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #5	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4106.5	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #5	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4259.0	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #5	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	5992.2	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #6	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4106.5	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #6	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4082.3	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #6	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	6090.5	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #7	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4140.0	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #7	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4117.9	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #7	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	6023.5	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #8	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4098.1	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #8	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4263.3	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #8	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	6002.0	Standard polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #9	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	4137.9	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #9	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	4155.8	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,3TBDMS,isomer #9	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	5927.6	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4202.2	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4195.7	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #1	CN1N=C(N)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	5891.7	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #2	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4213.4	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #2	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4241.2	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #2	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	5703.3	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #3	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4161.1	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #3	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4383.5	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #3	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	5610.0	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #4	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4200.9	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #4	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4269.2	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #4	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	5640.7	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #5	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4156.9	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #5	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	4394.7	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #5	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=C2C1=NC=N3	5493.1	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #6	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4191.0	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #6	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4277.7	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #6	CN1N=C(N[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	5659.8	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #7	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4150.4	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #7	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	4402.2	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #7	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=C2C1=NC=N3	5504.8	Standard polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #8	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	4166.6	Semi standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #8	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	4422.3	Standard non polar	33892256
TRICIRIBINE PHOSPHATE,4TBDMS,isomer #8	CN1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=C2C1=NC=N3	5419.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9521000000-a208ff3b541c90c9e1a0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triciribine phosphate GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

285576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

322539

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Triciribine phosphate (HMDB0259180)

MOL for HMDB0259180 (Triciribine phosphate)

3D MOL for HMDB0259180 (Triciribine phosphate)

3D SDF for HMDB0259180 (Triciribine phosphate)

3D-SDF for HMDB0259180 (Triciribine phosphate)

PDB for HMDB0259180 (Triciribine phosphate)

3D PDB for HMDB0259180 (Triciribine phosphate)

SMILES for HMDB0259180 (Triciribine phosphate)

INCHI for HMDB0259180 (Triciribine phosphate)

Structure for HMDB0259180 (Triciribine phosphate)

3D Structure for HMDB0259180 (Triciribine phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra