9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C10H11N7O4 — CID 137234538

IUPAC9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C10H11N7O4/c11-16-15-5-7(19)4(1-18)21-10(5)17-3-14-6-8(17)12-2-13-9(6)20/h2-5,7,10,18-19H,1H2,(H,12,13,20)/t4-,5-,7-,10-/m1/s1
InChIKeyXVJKHWMRWQMWOZ-QYYRPYCUSA-N
MW293.24 g/mol
LogP-0.95
Rot. Bonds3

About 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137234538) has the molecular formula C10H11N7O4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID137234538
Molecular FormulaC10H11N7O4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C10H11N7O4/c11-16-15-5-7(19)4(1-18)21-10(5)17-3-14-6-8(17)12-2-13-9(6)20/h2-5,7,10,18-19H,1H2,(H,12,13,20)/t4-,5-,7-,10-/m1/s1
InChIKeyXVJKHWMRWQMWOZ-QYYRPYCUSA-N
XLogP-0.95
TPSA162.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136626135
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 71209801
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphono dihydrogen phosphate
CID 135782737
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid
CID 21125637

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137234538) is 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is XVJKHWMRWQMWOZ-QYYRPYCUSA-N. The full InChI is InChI=1S/C10H11N7O4/c11-16-15-5-7(19)4(1-18)21-10(5)17-3-14-6-8(17)12-2-13-9(6)20/h2-5,7,10,18-19H,1H2,(H,12,13,20)/t4-,5-,7-,10-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 293.24 g/mol, XLogP of -0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137234538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).