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

C21H36N5O8P — CID 163569824

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

3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 163569824) has the molecular formula C21H36N5O8P and a molecular weight of 517.52 g/mol. Its IUPAC name is 3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
• PubChem CID: 163569824
• Molecular Formula: C21H36N5O8P
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
• SMILES: CCC(CC)(C[C@@H]1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(O)(CC)CC
• InChI: InChI=1S/C21H36N5O8P/c1-6-20(7-2,34-35(31,32)21(30,8-3)9-4)10-12-14(27)15(28)18(33-12)26-11-23-13-16(26)24-19(22)25(5)17(13)29/h11-12,14-15,18,27-28,30H,6-10H2,1-5H3,(H2,22,24)(H,31,32)/t12-,14+,15+,18+/m0/s1
• InChIKey: FYJAISKGAWAFDT-KDQZPGIASA-N
• XLogP: 0.99
• TPSA: 195.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	0.99
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 3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

The IUPAC name of 3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (CID 163569824) is 3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.

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

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

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

The InChIKey is FYJAISKGAWAFDT-KDQZPGIASA-N. The full InChI is InChI=1S/C21H36N5O8P/c1-6-20(7-2,34-35(31,32)21(30,8-3)9-4)10-12-14(27)15(28)18(33-12)26-11-23-13-16(26)24-19(22)25(5)17(13)29/h11-12,14-15,18,27-28,30H,6-10H2,1-5H3,(H2,22,24)(H,31,32)/t12-,14+,15+,18+/m0/s1.

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

3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 517.52 g/mol, XLogP of 0.99, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 163569824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).