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

C18H30N5O8P — CID 134384084

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

1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 134384084) has the molecular formula C18H30N5O8P and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: 1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 134384084
• Molecular Formula: C18H30N5O8P
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.18
• IUPAC Name: 1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(CC1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C18H30N5O8P/c1-5-9(31-32(28,29)18(3,27)6-2)7-10-12(24)13(25)16(30-10)23-8-20-11-14(23)21-17(19)22(4)15(11)26/h8-10,12-13,16,24-25,27H,5-7H2,1-4H3,(H2,19,21)(H,28,29)/t9?,10?,12-,13-,16-,18?/m1/s1
• InChIKey: QUCHRFXKYKVULE-VYXDDQNYSA-N
• XLogP: -0.18
• TPSA: 195.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	-0.18
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-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of 1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 134384084) is 1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

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

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

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

The InChIKey is QUCHRFXKYKVULE-VYXDDQNYSA-N. The full InChI is InChI=1S/C18H30N5O8P/c1-5-9(31-32(28,29)18(3,27)6-2)7-10-12(24)13(25)16(30-10)23-8-20-11-14(23)21-17(19)22(4)15(11)26/h8-10,12-13,16,24-25,27H,5-7H2,1-4H3,(H2,19,21)(H,28,29)/t9?,10?,12-,13-,16-,18?/m1/s1.

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

1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 475.44 g/mol, XLogP of -0.18, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 134384084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).