2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid

C20H31N6O7P — CID 166728538

About 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166728538) has the molecular formula C20H31N6O7P and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid
• PubChem CID: 166728538
• Molecular Formula: C20H31N6O7P
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.20
• IUPAC Name: 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid
• SMILES: CC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)(C)C(=O)O)OCC(=O)OC1CCCC1
• InChI: InChI=1S/C20H31N6O7P/c1-13(8-26-11-24-16-17(21)22-10-23-18(16)26)31-12-34(30,25-20(2,3)19(28)29)32-9-15(27)33-14-6-4-5-7-14/h10-11,13-14H,4-9,12H2,1-3H3,(H,25,30)(H,28,29)(H2,21,22,23)
• InChIKey: KCFLRMJUWZULEO-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 180.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
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 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid (CID 166728538) is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)(C)C(=O)O)OCC(=O)OC1CCCC1.

What is the InChIKey of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid?

The InChIKey is KCFLRMJUWZULEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N6O7P/c1-13(8-26-11-24-16-17(21)22-10-23-18(16)26)31-12-34(30,25-20(2,3)19(28)29)32-9-15(27)33-14-6-4-5-7-14/h10-11,13-14H,4-9,12H2,1-3H3,(H,25,30)(H,28,29)(H2,21,22,23).

What are the key properties of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid?

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 498.48 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166728538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).