9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C10H11N7O3 — CID 172642337

IUPAC9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)CC1O
InChIInChI=1S/C10H11N7O3/c11-16-15-2-6-5(18)1-7(20-6)17-4-14-8-9(17)12-3-13-10(8)19/h3-7,18H,1-2H2,(H,12,13,19)/t5?,6-,7-/m1/s1
InChIKeyNWVPQMPRXFNQJH-JXBXZBNISA-N
MW277.24 g/mol
LogP0.08
Rot. Bonds3

About 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one

9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 172642337) has the molecular formula C10H11N7O3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID172642337
Molecular FormulaC10H11N7O3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)CC1O
InChIInChI=1S/C10H11N7O3/c11-16-15-2-6-5(18)1-7(20-6)17-4-14-8-9(17)12-3-13-10(8)19/h3-7,18H,1-2H2,(H,12,13,19)/t5?,6-,7-/m1/s1
InChIKeyNWVPQMPRXFNQJH-JXBXZBNISA-N
XLogP0.08
TPSA141.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 172642337) is 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)CC1O.
What is the InChIKey of 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is NWVPQMPRXFNQJH-JXBXZBNISA-N. The full InChI is InChI=1S/C10H11N7O3/c11-16-15-2-6-5(18)1-7(20-6)17-4-14-8-9(17)12-3-13-10(8)19/h3-7,18H,1-2H2,(H,12,13,19)/t5?,6-,7-/m1/s1.
What are the key properties of 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 277.24 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 172642337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).