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

Systemtic Name: 8-ethylsulfanyl-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 8-ethylsulfanyl-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 8-(ethylthio)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-ethylsulfanyl-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 8-(ethylthio)-1,3-dimethyl-7-[3-(trifluoromethyl)benzyl]xanthine Formula: C17H17F3N4O2S MolecularWeight: 398.40269

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC2=C(N1CC3=CC(=CC=C3)C(F)(F)F)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCSC1=NC2=C(N1CC3=CC(=CC=C3)C(F)(F)F)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C17H17F3N4O2S/c1-4-27-15-21-13-12(14(25)23(3)16(26)22(13)2)24(15)9-10-6-5-7-11(8-10)17(18,19)20/h5-8H,4,9H2,1-3H3