2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

C10H12N8O4 — CID 136930563

About 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136930563) has the molecular formula C10H12N8O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136930563
• Molecular Formula: C10H12N8O4
• Molecular Weight: 308.26 g/mol
• Exact Mass: 308.10
• IUPAC Name: 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C10H12N8O4/c11-10-15-7-4(8(21)16-10)13-2-18(7)9-6(20)5(19)3(22-9)1-14-17-12/h2-3,5-6,9,19-20H,1H2,(H3,11,15,16,21)/t3-,5-,6+,9-/m1/s1
• InChIKey: IURRXTYHKBREQT-FJFJXFQQSA-N
• XLogP: -1.37
• TPSA: 188.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.26
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (CID 136930563) is 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is IURRXTYHKBREQT-FJFJXFQQSA-N. The full InChI is InChI=1S/C10H12N8O4/c11-10-15-7-4(8(21)16-10)13-2-18(7)9-6(20)5(19)3(22-9)1-14-17-12/h2-3,5-6,9,19-20H,1H2,(H3,11,15,16,21)/t3-,5-,6+,9-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 308.26 g/mol, XLogP of -1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136930563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).