1,3,9-trimethyl-8-[[4-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione

Systemtic Name: 1,3,9-trimethyl-8-[[4-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione Openeye Name: 1,3,9-trimethyl-8-[[4-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione CAS Name: 1,3,9-trimethyl-8-[[4-(trifluoromethyl)phenyl]methylthio]purine-2,6-dione IUPAC Name: 1,3,9-trimethyl-8-[[4-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione Traditional Name: 1,3,9-trimethyl-8-[[4-(trifluoromethyl)benzyl]thio]xanthine Formula: C16H15F3N4O2S MolecularWeight: 384.37611

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1SCC3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1SCC3=CC=C(C=C3)C(F)(F)F

InChI

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