3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]xanthine Formula: C15H18F3N7O2S MolecularWeight: 417.40933

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C(F)(F)F)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C(F)(F)F)C

InChI

InChI=1S/C15H18F3N7O2S/c1-4-5-6-25-10-9(11(26)20-13(25)27)23(2)8(19-10)7-28-14-22-21-12(24(14)3)15(16,17)18/h4-7H2,1-3H3,(H,20,26,27)