propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate

C24H35FN7O4P — CID 135154458

About propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 135154458) has the molecular formula C24H35FN7O4P and a molecular weight of 535.56 g/mol. Its IUPAC name is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 135154458
• Molecular Formula: C24H35FN7O4P
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.25
• IUPAC Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)N[C@H](C)c1cccc(F)c1
• InChI: InChI=1S/C24H35FN7O4P/c1-6-10-35-23(33)24(4,5)31-37(34,30-17(3)18-8-7-9-19(25)11-18)15-36-16(2)12-32-14-29-20-21(26)27-13-28-22(20)32/h7-9,11,13-14,16-17H,6,10,12,15H2,1-5H3,(H2,26,27,28)(H2,30,31,34)/t16?,17-,37?/m1/s1
• InChIKey: FIELFIZBOSBHTC-DGRAKYNOSA-N
• XLogP: 3.78
• 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	535.56
LogP ≤ 5	3.78
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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (CID 135154458) is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)N[C@H](C)c1cccc(F)c1.

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

The InChIKey is FIELFIZBOSBHTC-DGRAKYNOSA-N. The full InChI is InChI=1S/C24H35FN7O4P/c1-6-10-35-23(33)24(4,5)31-37(34,30-17(3)18-8-7-9-19(25)11-18)15-36-16(2)12-32-14-29-20-21(26)27-13-28-22(20)32/h7-9,11,13-14,16-17H,6,10,12,15H2,1-5H3,(H2,26,27,28)(H2,30,31,34)/t16?,17-,37?/m1/s1.

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

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 535.56 g/mol, XLogP of 3.78, 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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135154458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).