1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid

C16H26N5O7P — CID 163850095

About 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid

1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid (PubChem CID 163850095) has the molecular formula C16H26N5O7P and a molecular weight of 431.39 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
• PubChem CID: 163850095
• Molecular Formula: C16H26N5O7P
• Molecular Weight: 431.39 g/mol
• Exact Mass: 431.16
• IUPAC Name: 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
• SMILES: Cc1nc2c(N)ncnc2n1[C@@H]1OC(CC(C)OP(=O)(O)C(C)(C)O)C(O)[C@H]1O
• InChI: InChI=1S/C16H26N5O7P/c1-7(28-29(25,26)16(3,4)24)5-9-11(22)12(23)15(27-9)21-8(2)20-10-13(17)18-6-19-14(10)21/h6-7,9,11-12,15,22-24H,5H2,1-4H3,(H,25,26)(H2,17,18,19)/t7?,9?,11?,12-,15-/m1/s1
• InChIKey: OTQCJUKXJMXPQU-ZBSRYZFBSA-N
• XLogP: 0.05
• TPSA: 186.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.39
LogP ≤ 5	0.05
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 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid?

The IUPAC name of 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid (CID 163850095) is 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid.

What is the SMILES notation for 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid?

The canonical SMILES for 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid is Cc1nc2c(N)ncnc2n1[C@@H]1OC(CC(C)OP(=O)(O)C(C)(C)O)C(O)[C@H]1O.

What is the InChIKey of 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid?

The InChIKey is OTQCJUKXJMXPQU-ZBSRYZFBSA-N. The full InChI is InChI=1S/C16H26N5O7P/c1-7(28-29(25,26)16(3,4)24)5-9-11(22)12(23)15(27-9)21-8(2)20-10-13(17)18-6-19-14(10)21/h6-7,9,11-12,15,22-24H,5H2,1-4H3,(H,25,26)(H2,17,18,19)/t7?,9?,11?,12-,15-/m1/s1.

What are the key properties of 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid?

1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid has a molecular weight of 431.39 g/mol, XLogP of 0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 163850095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).