propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate

C23H33FN7O4P — CID 135154672

About propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 135154672) has the molecular formula C23H33FN7O4P and a molecular weight of 521.53 g/mol. Its IUPAC name is propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 135154672
• Molecular Formula: C23H33FN7O4P
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.23
• IUPAC Name: propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)NCc1cccc(F)c1
• InChI: InChI=1S/C23H33FN7O4P/c1-5-9-34-22(32)23(3,4)30-36(33,29-11-17-7-6-8-18(24)10-17)15-35-16(2)12-31-14-28-19-20(25)26-13-27-21(19)31/h6-8,10,13-14,16H,5,9,11-12,15H2,1-4H3,(H2,25,26,27)(H2,29,30,33)/t16-,36?/m0/s1
• InChIKey: WJEAHICYHDGLLY-YVWFHNOASA-N
• XLogP: 3.21
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	3.21
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-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate (CID 135154672) is propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)NCc1cccc(F)c1.

What is the InChIKey of propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is WJEAHICYHDGLLY-YVWFHNOASA-N. The full InChI is InChI=1S/C23H33FN7O4P/c1-5-9-34-22(32)23(3,4)30-36(33,29-11-17-7-6-8-18(24)10-17)15-35-16(2)12-31-14-28-19-20(25)26-13-27-21(19)31/h6-8,10,13-14,16H,5,9,11-12,15H2,1-4H3,(H2,25,26,27)(H2,29,30,33)/t16-,36?/m0/s1.

What are the key properties of propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate?

propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 521.53 g/mol, XLogP of 3.21, 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-[(3-fluorophenyl)methylamino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135154672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).