[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid

C16H19N9O8P2 — CID 137092579

About [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 137092579) has the molecular formula C16H19N9O8P2 and a molecular weight of 527.33 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
• PubChem CID: 137092579
• Molecular Formula: C16H19N9O8P2
• Molecular Weight: 527.33 g/mol
• Exact Mass: 527.08
• IUPAC Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
• SMILES: Nc1nc2c(ncn2C2CC(OP(=O)(O)n3ccnc3)C(COP(=O)(O)n3ccnc3)O2)c(=O)[nH]1
• InChI: InChI=1S/C16H19N9O8P2/c17-16-21-14-13(15(26)22-16)20-9-25(14)12-5-10(33-35(29,30)24-4-2-19-8-24)11(32-12)6-31-34(27,28)23-3-1-18-7-23/h1-4,7-12H,5-6H2,(H,27,28)(H,29,30)(H3,17,21,22,26)
• InChIKey: ILLHYHLXVIJFBC-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 227.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid (CID 137092579) is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid.

What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid?

The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid is Nc1nc2c(ncn2C2CC(OP(=O)(O)n3ccnc3)C(COP(=O)(O)n3ccnc3)O2)c(=O)[nH]1.

What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid?

The InChIKey is ILLHYHLXVIJFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O8P2/c17-16-21-14-13(15(26)22-16)20-9-25(14)12-5-10(33-35(29,30)24-4-2-19-8-24)11(32-12)6-31-34(27,28)23-3-1-18-7-23/h1-4,7-12H,5-6H2,(H,27,28)(H,29,30)(H3,17,21,22,26).

What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid?

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 527.33 g/mol, XLogP of 0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 137092579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).