1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid

C15H24N5O8P — CID 152902383

About 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid

1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid (PubChem CID 152902383) has the molecular formula C15H24N5O8P and a molecular weight of 433.36 g/mol. Its IUPAC name is 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid.

Molecular Properties

• Compound Name: 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
• PubChem CID: 152902383
• Molecular Formula: C15H24N5O8P
• Molecular Weight: 433.36 g/mol
• Exact Mass: 433.14
• IUPAC Name: 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
• SMILES: CC(CC1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)C(O)C1O)OP(=O)(O)C(C)O
• InChI: InChI=1S/C15H24N5O8P/c1-6(28-29(25,26)7(2)21)4-8-10(22)11(23)14(27-8)20-5-17-9-12(20)18-15(16)19(3)13(9)24/h5-8,10-11,14,21-23H,4H2,1-3H3,(H2,16,18)(H,25,26)/t6?,7?,8?,10?,11?,14-/m1/s1
• InChIKey: UFOWOFZOYPNKQP-CBQUOVIPSA-N
• XLogP: -1.35
• TPSA: 195.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	5
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 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid?

The IUPAC name of 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid (CID 152902383) is 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid.

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

The canonical SMILES for 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid is CC(CC1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)C(O)C1O)OP(=O)(O)C(C)O.

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

The InChIKey is UFOWOFZOYPNKQP-CBQUOVIPSA-N. The full InChI is InChI=1S/C15H24N5O8P/c1-6(28-29(25,26)7(2)21)4-8-10(22)11(23)14(27-8)20-5-17-9-12(20)18-15(16)19(3)13(9)24/h5-8,10-11,14,21-23H,4H2,1-3H3,(H2,16,18)(H,25,26)/t6?,7?,8?,10?,11?,14-/m1/s1.

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

1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid has a molecular weight of 433.36 g/mol, XLogP of -1.35, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid is sourced from PubChem (CID 152902383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).