[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H12N7O8P — CID 135407849

IUPAC[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12N7O8P/c11-16-15-10-14-4-7(12-2-13-8(4)20)17(10)9-6(19)5(18)3(25-9)1-24-26(21,22)23/h2-3,5-6,9,18-19H,1H2,(H,12,13,20)(H2,21,22,23)/t3-,5-,6-,9-/m1/s1
InChIKeyQCKRUHHUYCOJGL-UUOKFMHZSA-N
MW389.22 g/mol
LogP-1.21
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135407849) has the molecular formula C10H12N7O8P and a molecular weight of 389.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135407849
Molecular FormulaC10H12N7O8P
Molecular Weight389.22 g/mol
Exact Mass389.05
IUPAC Name[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12N7O8P/c11-16-15-10-14-4-7(12-2-13-8(4)20)17(10)9-6(19)5(18)3(25-9)1-24-26(21,22)23/h2-3,5-6,9,18-19H,1H2,(H,12,13,20)(H2,21,22,23)/t3-,5-,6-,9-/m1/s1
InChIKeyQCKRUHHUYCOJGL-UUOKFMHZSA-N
XLogP-1.21
TPSA228.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(8-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135407841
[[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135890069
[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46877382
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136791445
[[(2R,3S,4R,5R)-5-(8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874553
[(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976302
2-amino-8-azido-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135800808
[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135508836
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
[4-chloro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 137092605
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135407849) is [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is [N-]=[N+]=Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is QCKRUHHUYCOJGL-UUOKFMHZSA-N. The full InChI is InChI=1S/C10H12N7O8P/c11-16-15-10-14-4-7(12-2-13-8(4)20)17(10)9-6(19)5(18)3(25-9)1-24-26(21,22)23/h2-3,5-6,9,18-19H,1H2,(H,12,13,20)(H2,21,22,23)/t3-,5-,6-,9-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 389.22 g/mol, XLogP of -1.21, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135407849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).