2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid

C23H34N7O4P — CID 166756593

About 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166756593) has the molecular formula C23H34N7O4P and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid
• PubChem CID: 166756593
• Molecular Formula: C23H34N7O4P
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid
• SMILES: CC(Cn1cnc2c(N)ncnc21)OCP(=O)(NCc1ccc(C(C)C)cc1)NC(C)(C)C(=O)O
• InChI: InChI=1S/C23H34N7O4P/c1-15(2)18-8-6-17(7-9-18)10-28-35(33,29-23(4,5)22(31)32)14-34-16(3)11-30-13-27-19-20(24)25-12-26-21(19)30/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,31,32)(H2,24,25,26)(H2,28,29,33)
• InChIKey: UHGXSBGTFPHPQB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.33
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-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid (CID 166756593) is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(NCc1ccc(C(C)C)cc1)NC(C)(C)C(=O)O.

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

The InChIKey is UHGXSBGTFPHPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N7O4P/c1-15(2)18-8-6-17(7-9-18)10-28-35(33,29-23(4,5)22(31)32)14-34-16(3)11-30-13-27-19-20(24)25-12-26-21(19)30/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(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-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid?

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 503.54 g/mol, XLogP of 3.33, 12 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-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166756593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).