2,2,2-trifluoro-N-[6-(2H3)methoxy-9-(trifluoroacetyl)-9H-purin-2-yl]acetamide

• ChemBase ID: 179069
• Molecular Formular: C10H5F6N5O3
• Molecular Mass: 357.1688192
• Monoisotopic Mass: 357.02965837
• SMILES: n1c(nc2c(c1OC)ncn2C(=O)C(F)(F)F)NC(=O)C(F)(F)F
• Canonical SMILES: COc1nc(nc2c1ncn2C(=O)C(F)(F)F)NC(=O)C(F)(F)F
• InChI: InChI=1S/C10H5F6N5O3/c1-24-5-3-4(21(2-17-3)7(23)10(14,15)16)18-8(19-5)20-6(22)9(11,12)13/h2H,1H3,(H,18,19,20,22)
• InChIKey: ABDWVOLYEZFKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[6-(^2H₃)methoxy-9-(trifluoroacetyl)-9H-purin-2-yl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[6-(^2H₃)methoxy-9-(trifluoroacetyl)purin-2-yl]acetamide
• Synonyms: 9-N-Trifluoroacetyl-2-trifluoroacetamide-6-O-methyl-d3-guanine

Database IDs

• PubChem SID: 164234979
• PubChem CID: 71752755

CALCULATED PROPERTIES

• Acid pKa: 11.059868
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6412036
• LogD (pH = 7.4): 1.6411145
• Log P: 1.6412047
• Molar Refractivity: 64.4618 cm^3
• Polarizability: 23.069654 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: White Powder