2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid

C22H29F3N7O4P — CID 166756682

About 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid

2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166756682) has the molecular formula C22H29F3N7O4P and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
• PubChem CID: 166756682
• Molecular Formula: C22H29F3N7O4P
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.20
• IUPAC Name: 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
• SMILES: C[C@H](NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H29F3N7O4P/c1-13(9-32-11-29-17-18(26)27-10-28-19(17)32)36-12-37(35,31-21(3,4)20(33)34)30-14(2)15-5-7-16(8-6-15)22(23,24)25/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,33,34)(H2,26,27,28)(H2,30,31,35)/t13-,14-,37?/m0/s1
• InChIKey: AILZQCMSGHSVIU-RIFXXSRKSA-N
• XLogP: 3.79
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid (CID 166756682) is 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid is C[C@H](NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The InChIKey is AILZQCMSGHSVIU-RIFXXSRKSA-N. The full InChI is InChI=1S/C22H29F3N7O4P/c1-13(9-32-11-29-17-18(26)27-10-28-19(17)32)36-12-37(35,31-21(3,4)20(33)34)30-14(2)15-5-7-16(8-6-15)22(23,24)25/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,33,34)(H2,26,27,28)(H2,30,31,35)/t13-,14-,37?/m0/s1.

What are the key properties of 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 543.49 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166756682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).