propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate

C25H38N7O5P — CID 135154568

About propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 135154568) has the molecular formula C25H38N7O5P and a molecular weight of 547.60 g/mol. Its IUPAC name is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 135154568
• Molecular Formula: C25H38N7O5P
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.27
• IUPAC Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)N[C@@H](C)c1ccccc1OC
• InChI: InChI=1S/C25H38N7O5P/c1-7-12-36-24(33)25(4,5)31-38(34,30-18(3)19-10-8-9-11-20(19)35-6)16-37-17(2)13-32-15-29-21-22(26)27-14-28-23(21)32/h8-11,14-15,17-18H,7,12-13,16H2,1-6H3,(H2,26,27,28)(H2,30,31,34)/t17?,18-,38?/m0/s1
• InChIKey: FULZADHFQCBAEN-DCUSLJSYSA-N
• XLogP: 3.64
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (CID 135154568) is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)N[C@@H](C)c1ccccc1OC.

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

The InChIKey is FULZADHFQCBAEN-DCUSLJSYSA-N. The full InChI is InChI=1S/C25H38N7O5P/c1-7-12-36-24(33)25(4,5)31-38(34,30-18(3)19-10-8-9-11-20(19)35-6)16-37-17(2)13-32-15-29-21-22(26)27-14-28-23(21)32/h8-11,14-15,17-18H,7,12-13,16H2,1-6H3,(H2,26,27,28)(H2,30,31,34)/t17?,18-,38?/m0/s1.

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

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 547.60 g/mol, XLogP of 3.64, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135154568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).