[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H15N5O8P+ — CID 74050978

About [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 74050978) has the molecular formula C10H15N5O8P+ and a molecular weight of 364.23 g/mol. Its IUPAC name is [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 74050978
• Molecular Formula: C10H15N5O8P+
• Molecular Weight: 364.23 g/mol
• Exact Mass: 364.07
• IUPAC Name: [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc[n+]1O
• InChI: InChI=1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10-11,16-18H,1H2,(H2,19,20,21)/p+1
• InChIKey: NHPUYVZFYMGZQX-UHFFFAOYSA-O
• XLogP: -2.73
• TPSA: 197.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.23
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 74050978) is [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc[n+]1O.

What is the InChIKey of [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is NHPUYVZFYMGZQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10-11,16-18H,1H2,(H2,19,20,21)/p+1.

What are the key properties of [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 364.23 g/mol, XLogP of -2.73, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 74050978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).