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

C10H11ClN6O6 — CID 59789638

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

[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate (PubChem CID 59789638) has the molecular formula C10H11ClN6O6 and a molecular weight of 346.69 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
• PubChem CID: 59789638
• Molecular Formula: C10H11ClN6O6
• Molecular Weight: 346.69 g/mol
• Exact Mass: 346.04
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H11ClN6O6/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(23-9)1-22-17(20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
• InChIKey: KQCCXYDBPQBUNG-UUOKFMHZSA-N
• XLogP: -1.11
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.69
LogP ≤ 5	-1.11
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,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate (CID 59789638) is [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O.

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

The InChIKey is KQCCXYDBPQBUNG-UUOKFMHZSA-N. The full InChI is InChI=1S/C10H11ClN6O6/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(23-9)1-22-17(20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1.

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

[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate has a molecular weight of 346.69 g/mol, XLogP of -1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate is sourced from PubChem (CID 59789638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).