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

C20H34N5O8P — CID 146606599

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

3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 146606599) has the molecular formula C20H34N5O8P and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: 3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 146606599
• Molecular Formula: C20H34N5O8P
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(CC)(CC1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C20H34N5O8P/c1-6-19(4,28)34(29,30)33-20(7-2,8-3)9-11-13(26)14(27)17(32-11)25-10-22-12-15(25)23-18(21)24-16(12)31-5/h10-11,13-14,17,26-28H,6-9H2,1-5H3,(H,29,30)(H2,21,23,24)/t11?,13-,14-,17-,19?/m1/s1
• InChIKey: DWSFEFDUKNUSSI-PVUCFPLISA-N
• XLogP: 1.31
• TPSA: 195.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	1.31
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-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of 3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 146606599) is 3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

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

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

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

The InChIKey is DWSFEFDUKNUSSI-PVUCFPLISA-N. The full InChI is InChI=1S/C20H34N5O8P/c1-6-19(4,28)34(29,30)33-20(7-2,8-3)9-11-13(26)14(27)17(32-11)25-10-22-12-15(25)23-18(21)24-16(12)31-5/h10-11,13-14,17,26-28H,6-9H2,1-5H3,(H,29,30)(H2,21,23,24)/t11?,13-,14-,17-,19?/m1/s1.

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

3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 503.49 g/mol, XLogP of 1.31, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 146606599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).