[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid

C14H18N7O6P — CID 14370214

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid (PubChem CID 14370214) has the molecular formula C14H18N7O6P and a molecular weight of 411.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid
• PubChem CID: 14370214
• Molecular Formula: C14H18N7O6P
• Molecular Weight: 411.32 g/mol
• Exact Mass: 411.11
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid
• SMILES: Cc1cn(P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
• InChI: InChI=1S/C14H18N7O6P/c1-7-2-20(5-18-7)28(24,25)26-3-8-10(22)11(23)14(27-8)21-6-19-9-12(15)16-4-17-13(9)21/h2,4-6,8,10-11,14,22-23H,3H2,1H3,(H,24,25)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
• InChIKey: BMHWERZXJAFVDG-IDTAVKCVSA-N
• XLogP: -0.80
• TPSA: 183.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.32
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	4
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 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid (CID 14370214) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid is Cc1cn(P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid?

The InChIKey is BMHWERZXJAFVDG-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H18N7O6P/c1-7-2-20(5-18-7)28(24,25)26-3-8-10(22)11(23)14(27-8)21-6-19-9-12(15)16-4-17-13(9)21/h2,4-6,8,10-11,14,22-23H,3H2,1H3,(H,24,25)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid has a molecular weight of 411.32 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid is sourced from PubChem (CID 14370214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).