[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

C13H16N7O7P — CID 164685504

About [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (PubChem CID 164685504) has the molecular formula C13H16N7O7P and a molecular weight of 413.29 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
• PubChem CID: 164685504
• Molecular Formula: C13H16N7O7P
• Molecular Weight: 413.29 g/mol
• Exact Mass: 413.08
• IUPAC Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
• SMILES: Nc1nc2c(ncn2C2OC(COP(=O)(O)n3ccnc3)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C13H16N7O7P/c14-13-17-10-7(11(23)18-13)16-5-20(10)12-9(22)8(21)6(27-12)3-26-28(24,25)19-2-1-15-4-19/h1-2,4-6,8-9,12,21-22H,3H2,(H,24,25)(H3,14,17,18,23)
• InChIKey: YVUZUNMTEUIDKC-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 203.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.29
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (CID 164685504) is [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is Nc1nc2c(ncn2C2OC(COP(=O)(O)n3ccnc3)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The InChIKey is YVUZUNMTEUIDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N7O7P/c14-13-17-10-7(11(23)18-13)16-5-20(10)12-9(22)8(21)6(27-12)3-26-28(24,25)19-2-1-15-4-19/h1-2,4-6,8-9,12,21-22H,3H2,(H,24,25)(H3,14,17,18,23).

What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid has a molecular weight of 413.29 g/mol, XLogP of -1.82, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 164685504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).