[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate

C10H12N6O6 — CID 46874349

About [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate

[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate (PubChem CID 46874349) has the molecular formula C10H12N6O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
• PubChem CID: 46874349
• Molecular Formula: C10H12N6O6
• Molecular Weight: 312.24 g/mol
• Exact Mass: 312.08
• IUPAC Name: [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
• SMILES: Nc1ncnc2c1ncn2C1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H12N6O6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(22-10)1-21-16(19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10?/m1/s1
• InChIKey: QQVLEBJNJDLCJQ-VTHZCTBJSA-N
• XLogP: -1.76
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	312.24
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate?

The IUPAC name of [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate (CID 46874349) is [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate.

What is the SMILES notation for [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate?

The canonical SMILES for [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate is Nc1ncnc2c1ncn2C1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate?

The InChIKey is QQVLEBJNJDLCJQ-VTHZCTBJSA-N. The full InChI is InChI=1S/C10H12N6O6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(22-10)1-21-16(19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10?/m1/s1.

What are the key properties of [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate?

[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate has a molecular weight of 312.24 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate is sourced from PubChem (CID 46874349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).