[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H15N6O14P3 — CID 136594347

IUPAC[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN#C[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2O
InChIInChI=1S/C12H15N6O14P3/c13-1-12(18-4-15-5-8(18)16-10(14)17-9(5)20)7-6(19)11(30-12,2-28-7)3-29-34(24,25)32-35(26,27)31-33(21,22)23/h4,6-7,19H,2-3H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t6-,7+,11+,12+/m0/s1
InChIKeyVMNFAZAPPRTHLH-DOGNXLDXSA-N
MW560.20 g/mol
LogP-2.25
Rot. Bonds8

About [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136594347) has the molecular formula C12H15N6O14P3 and a molecular weight of 560.20 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID136594347
Molecular FormulaC12H15N6O14P3
Molecular Weight560.20 g/mol
Exact Mass559.99
IUPAC Name[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN#C[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2O
InChIInChI=1S/C12H15N6O14P3/c13-1-12(18-4-15-5-8(18)16-10(14)17-9(5)20)7-6(19)11(30-12,2-28-7)3-29-34(24,25)32-35(26,27)31-33(21,22)23/h4,6-7,19H,2-3H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t6-,7+,11+,12+/m0/s1
InChIKeyVMNFAZAPPRTHLH-DOGNXLDXSA-N
XLogP-2.25
TPSA311.89 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.20
LogP ≤ 5-2.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(1R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137043082
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 166863456
[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137037258
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137454105
[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137153884
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136994272
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155013595
[[(1R,3R,4R,6R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136594346

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136594347) is [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N#C[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2O.
What is the InChIKey of [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is VMNFAZAPPRTHLH-DOGNXLDXSA-N. The full InChI is InChI=1S/C12H15N6O14P3/c13-1-12(18-4-15-5-8(18)16-10(14)17-9(5)20)7-6(19)11(30-12,2-28-7)3-29-34(24,25)32-35(26,27)31-33(21,22)23/h4,6-7,19H,2-3H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t6-,7+,11+,12+/m0/s1.
What are the key properties of [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 560.20 g/mol, XLogP of -2.25, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136594347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).