propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate

C25H32F3N8O4P — CID 135154481

About propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 135154481) has the molecular formula C25H32F3N8O4P and a molecular weight of 596.55 g/mol. Its IUPAC name is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 135154481
• Molecular Formula: C25H32F3N8O4P
• Molecular Weight: 596.55 g/mol
• Exact Mass: 596.22
• IUPAC Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)N[C@H](c1ccc(C#N)cc1)C(F)(F)F
• InChI: InChI=1S/C25H32F3N8O4P/c1-5-10-39-23(37)24(3,4)35-41(38,34-20(25(26,27)28)18-8-6-17(11-29)7-9-18)15-40-16(2)12-36-14-33-19-21(30)31-13-32-22(19)36/h6-9,13-14,16,20H,5,10,12,15H2,1-4H3,(H2,30,31,32)(H2,34,35,38)/t16?,20-,41?/m1/s1
• InChIKey: FOLFLNMWZMTCDQ-JIALWKTBSA-N
• XLogP: 4.05
• TPSA: 170.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	4.05
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-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate (CID 135154481) is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)N[C@H](c1ccc(C#N)cc1)C(F)(F)F.

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

The InChIKey is FOLFLNMWZMTCDQ-JIALWKTBSA-N. The full InChI is InChI=1S/C25H32F3N8O4P/c1-5-10-39-23(37)24(3,4)35-41(38,34-20(25(26,27)28)18-8-6-17(11-29)7-9-18)15-40-16(2)12-36-14-33-19-21(30)31-13-32-22(19)36/h6-9,13-14,16,20H,5,10,12,15H2,1-4H3,(H2,30,31,32)(H2,34,35,38)/t16?,20-,41?/m1/s1.

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

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 596.55 g/mol, XLogP of 4.05, 13 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-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135154481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).