[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid

C12H19N5O8P2 — CID 91383278

About [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid (PubChem CID 91383278) has the molecular formula C12H19N5O8P2 and a molecular weight of 423.26 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
• PubChem CID: 91383278
• Molecular Formula: C12H19N5O8P2
• Molecular Weight: 423.26 g/mol
• Exact Mass: 423.07
• IUPAC Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
• SMILES: CP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1O
• InChI: InChI=1S/C12H19N5O8P2/c1-26(20,21)5-27(22,23)24-2-6-8(18)9(19)12(25-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18-19H,2,5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,15)/t6-,8+,9?,12-/m1/s1
• InChIKey: KBZYBUFOXQRBHR-HRLNAYTHSA-N
• XLogP: -0.91
• TPSA: 203.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.26
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid?

The IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid (CID 91383278) is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid.

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

The canonical SMILES for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid is CP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1O.

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

The InChIKey is KBZYBUFOXQRBHR-HRLNAYTHSA-N. The full InChI is InChI=1S/C12H19N5O8P2/c1-26(20,21)5-27(22,23)24-2-6-8(18)9(19)12(25-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18-19H,2,5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,15)/t6-,8+,9?,12-/m1/s1.

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

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid has a molecular weight of 423.26 g/mol, XLogP of -0.91, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 91383278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).