1,3-dimethyl-8-methylsulfanyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-methylsulfanyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-methylsulfanyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-(methylthio)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-methylsulfanyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(methylthio)-7-[3-(trifluoromethyl)benzyl]xanthine Formula: C16H15F3N4O2S MolecularWeight: 384.37611

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SC)CC3=CC(=CC=C3)C(F)(F)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SC)CC3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C16H15F3N4O2S/c1-21-12-11(13(24)22(2)15(21)25)23(14(20-12)26-3)8-9-5-4-6-10(7-9)16(17,18)19/h4-7H,8H2,1-3H3