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

C16H19N9O7P2 — CID 53463706

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

[2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 53463706) has the molecular formula C16H19N9O7P2 and a molecular weight of 511.33 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
• PubChem CID: 53463706
• Molecular Formula: C16H19N9O7P2
• Molecular Weight: 511.33 g/mol
• Exact Mass: 511.09
• IUPAC Name: [2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
• SMILES: Nc1ncnc2c1ncn2C1OC(COP(=O)(O)n2ccnc2)CC1OP(=O)(O)n1ccnc1
• InChI: InChI=1S/C16H19N9O7P2/c17-14-13-15(21-7-20-14)25(10-22-13)16-12(32-34(28,29)24-4-2-19-9-24)5-11(31-16)6-30-33(26,27)23-3-1-18-8-23/h1-4,7-12,16H,5-6H2,(H,26,27)(H,28,29)(H2,17,20,21)
• InChIKey: PLHILTSIFNHEGX-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 207.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.33
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
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 [2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid (CID 53463706) is [2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid.

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

The canonical SMILES for [2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid is Nc1ncnc2c1ncn2C1OC(COP(=O)(O)n2ccnc2)CC1OP(=O)(O)n1ccnc1.

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

The InChIKey is PLHILTSIFNHEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O7P2/c17-14-13-15(21-7-20-14)25(10-22-13)16-12(32-34(28,29)24-4-2-19-9-24)5-11(31-16)6-30-33(26,27)23-3-1-18-8-23/h1-4,7-12,16H,5-6H2,(H,26,27)(H,28,29)(H2,17,20,21).

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

[2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 511.33 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 53463706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).