propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate

C23H38N7O6P — CID 137360467

About propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 137360467) has the molecular formula C23H38N7O6P and a molecular weight of 539.57 g/mol. Its IUPAC name is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 137360467
• Molecular Formula: C23H38N7O6P
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.26
• IUPAC Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)C(=O)OC1CCC1
• InChI: InChI=1S/C23H38N7O6P/c1-6-10-34-22(32)23(4,5)29-37(33,28-16(3)21(31)36-17-8-7-9-17)14-35-15(2)11-30-13-27-18-19(24)25-12-26-20(18)30/h12-13,15-17H,6-11,14H2,1-5H3,(H2,24,25,26)(H2,28,29,33)
• InChIKey: MGIWVFQCAKOVRO-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.36
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 propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate (CID 137360467) is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)C(=O)OC1CCC1.

What is the InChIKey of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is MGIWVFQCAKOVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N7O6P/c1-6-10-34-22(32)23(4,5)29-37(33,28-16(3)21(31)36-17-8-7-9-17)14-35-15(2)11-30-13-27-18-19(24)25-12-26-20(18)30/h12-13,15-17H,6-11,14H2,1-5H3,(H2,24,25,26)(H2,28,29,33).

What are the key properties of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 539.57 g/mol, XLogP of 2.36, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 137360467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).