propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate

C25H35F3N7O4P — CID 135154528

About propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 135154528) has the molecular formula C25H35F3N7O4P and a molecular weight of 585.57 g/mol. Its IUPAC name is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 135154528
• Molecular Formula: C25H35F3N7O4P
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.24
• IUPAC Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H35F3N7O4P/c1-6-11-38-23(36)24(4,5)34-40(37,33-17(3)18-7-9-19(10-8-18)25(26,27)28)15-39-16(2)12-35-14-32-20-21(29)30-13-31-22(20)35/h7-10,13-14,16-17H,6,11-12,15H2,1-5H3,(H2,29,30,31)(H2,33,34,37)
• InChIKey: RJWJTLVVGVFEAK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	4.66
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-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate (CID 135154528) is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(C)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is RJWJTLVVGVFEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N7O4P/c1-6-11-38-23(36)24(4,5)34-40(37,33-17(3)18-7-9-19(10-8-18)25(26,27)28)15-39-16(2)12-35-14-32-20-21(29)30-13-31-22(20)35/h7-10,13-14,16-17H,6,11-12,15H2,1-5H3,(H2,29,30,31)(H2,33,34,37).

What are the key properties of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate?

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 585.57 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[1-[4-(trifluoromethyl)phenyl]ethylamino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135154528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).