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

C25H35N8O4P — CID 135154441

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

propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 135154441) has the molecular formula C25H35N8O4P and a molecular weight of 542.58 g/mol. Its IUPAC name is propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)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-cyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 135154441
• Molecular Formula: C25H35N8O4P
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.25
• IUPAC Name: propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)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#N)cc1
• InChI: InChI=1S/C25H35N8O4P/c1-6-11-36-24(34)25(4,5)32-38(35,31-18(3)20-9-7-19(12-26)8-10-20)16-37-17(2)13-33-15-30-21-22(27)28-14-29-23(21)33/h7-10,14-15,17-18H,6,11,13,16H2,1-5H3,(H2,27,28,29)(H2,31,32,35)/t17-,18+,38?/m0/s1
• InChIKey: LPBJFYZJMPYOGR-VMVVEMRPSA-N
• XLogP: 3.51
• TPSA: 170.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	3.51
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-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)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-cyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (CID 135154441) is propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)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-cyanophenyl)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-cyanophenyl)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#N)cc1.

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

The InChIKey is LPBJFYZJMPYOGR-VMVVEMRPSA-N. The full InChI is InChI=1S/C25H35N8O4P/c1-6-11-36-24(34)25(4,5)32-38(35,31-18(3)20-9-7-19(12-26)8-10-20)16-37-17(2)13-33-15-30-21-22(27)28-14-29-23(21)33/h7-10,14-15,17-18H,6,11,13,16H2,1-5H3,(H2,27,28,29)(H2,31,32,35)/t17-,18+,38?/m0/s1.

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

propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 542.58 g/mol, XLogP of 3.51, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-cyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135154441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).