N-[(4-{[(2-amino-9H-purin-6-yl)oxy]methyl}phenyl)methyl]-2,2,2-trifluoroacetamide

• ChemBase ID: 179029
• Molecular Formular: C15H13F3N6O2
• Molecular Mass: 366.2979296
• Monoisotopic Mass: 366.10520835
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)OCc1ccc(cc1)CNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCc1ccc(cc1)COc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H13F3N6O2/c16-15(17,18)13(25)20-5-8-1-3-9(4-2-8)6-26-12-10-11(22-7-21-10)23-14(19)24-12/h1-4,7H,5-6H2,(H,20,25)(H3,19,21,22,23,24)
• InChIKey: AQFWAWXGBQPBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{[(2-amino-9H-purin-6-yl)oxy]methyl}phenyl)methyl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[(4-{[(2-amino-9H-purin-6-yl)oxy]methyl}phenyl)methyl]-2,2,2-trifluoroacetamide
• Synonyms: N-[4-(2-Amino-9H-purin-6-yloxymethyl)-benzyl]-2,2,2-trifluoroacetamide; O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine

Database IDs

• CAS Number: 680622-70-2
• PubChem SID: 164234939
• PubChem CID: 29987694

CALCULATED PROPERTIES

• Acid pKa: 5.700775
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6087347
• LogD (pH = 7.4): 0.9003357
• Log P: 1.7915188
• Molar Refractivity: 86.5485 cm^3
• Polarizability: 31.613667 Å^3
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: White Solid
• Melting Point: 211-213°C

Safety Information

• Storage Condition: Refrigerator