2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid

C22H31ClN7O4P — CID 166756607

About 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166756607) has the molecular formula C22H31ClN7O4P and a molecular weight of 523.96 g/mol. Its IUPAC name is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid
• PubChem CID: 166756607
• Molecular Formula: C22H31ClN7O4P
• Molecular Weight: 523.96 g/mol
• Exact Mass: 523.19
• IUPAC Name: 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)(NC(C)(C)C(=O)O)NC(C)(C)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H31ClN7O4P/c1-14(10-30-12-27-17-18(24)25-11-26-19(17)30)34-13-35(33,29-22(4,5)20(31)32)28-21(2,3)15-6-8-16(23)9-7-15/h6-9,11-12,14H,10,13H2,1-5H3,(H,31,32)(H2,24,25,26)(H2,28,29,33)/t14-,35+/m1/s1
• InChIKey: LNRFUJZVHVRGBA-SRKBNZRHSA-N
• XLogP: 3.60
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid (CID 166756607) is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid is C[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)(NC(C)(C)C(=O)O)NC(C)(C)c1ccc(Cl)cc1.

What is the InChIKey of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid?

The InChIKey is LNRFUJZVHVRGBA-SRKBNZRHSA-N. The full InChI is InChI=1S/C22H31ClN7O4P/c1-14(10-30-12-27-17-18(24)25-11-26-19(17)30)34-13-35(33,29-22(4,5)20(31)32)28-21(2,3)15-6-8-16(23)9-7-15/h6-9,11-12,14H,10,13H2,1-5H3,(H,31,32)(H2,24,25,26)(H2,28,29,33)/t14-,35+/m1/s1.

What are the key properties of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid?

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 523.96 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166756607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).