2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid

C22H31ClN7O4P — CID 166745051

About 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166745051) has the molecular formula C22H31ClN7O4P and a molecular weight of 523.96 g/mol. Its IUPAC name is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid
• PubChem CID: 166745051
• Molecular Formula: C22H31ClN7O4P
• Molecular Weight: 523.96 g/mol
• Exact Mass: 523.19
• IUPAC Name: 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid
• SMILES: Cc1cc(Cl)ccc1C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O
• InChI: InChI=1S/C22H31ClN7O4P/c1-13-8-16(23)6-7-17(13)15(3)28-35(33,29-22(4,5)21(31)32)12-34-14(2)9-30-11-27-18-19(24)25-10-26-20(18)30/h6-8,10-11,14-15H,9,12H2,1-5H3,(H,31,32)(H2,24,25,26)(H2,28,29,33)
• InChIKey: MSRYWLCPGXVRRC-UHFFFAOYSA-N
• XLogP: 3.73
• 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	3.73
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-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid (CID 166745051) is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid is Cc1cc(Cl)ccc1C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O.

What is the InChIKey of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid?

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

What are the key properties of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid?

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 523.96 g/mol, XLogP of 3.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-(4-chloro-2-methylphenyl)ethylamino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166745051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).