propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate

C25H38N7O4P — CID 135154690

About propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 135154690) has the molecular formula C25H38N7O4P and a molecular weight of 531.60 g/mol. Its IUPAC name is propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 135154690
• Molecular Formula: C25H38N7O4P
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.27
• IUPAC Name: propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)c1ccc(C)cc1
• InChI: InChI=1S/C25H38N7O4P/c1-7-12-35-24(33)25(5,6)31-37(34,30-19(4)20-10-8-17(2)9-11-20)16-36-18(3)13-32-15-29-21-22(26)27-14-28-23(21)32/h8-11,14-15,18-19H,7,12-13,16H2,1-6H3,(H2,26,27,28)(H2,30,31,34)/t18-,19+,37?/m0/s1
• InChIKey: MKVBCDRSWMRQFH-LIRMPQSYSA-N
• XLogP: 3.94
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (CID 135154690) is propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)c1ccc(C)cc1.

What is the InChIKey of propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is MKVBCDRSWMRQFH-LIRMPQSYSA-N. The full InChI is InChI=1S/C25H38N7O4P/c1-7-12-35-24(33)25(5,6)31-37(34,30-19(4)20-10-8-17(2)9-11-20)16-36-18(3)13-32-15-29-21-22(26)27-14-28-23(21)32/h8-11,14-15,18-19H,7,12-13,16H2,1-6H3,(H2,26,27,28)(H2,30,31,34)/t18-,19+,37?/m0/s1.

What are the key properties of propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate?

propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 531.60 g/mol, XLogP of 3.94, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135154690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).