3-butyl-7-methyl-8-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[3-(trifluoromethyl)phenyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[[3-(trifluoromethyl)phenyl]thio]methyl]xanthine Formula: C18H19F3N4O2S MolecularWeight: 412.42927

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC(=C3)C(F)(F)F)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC(=C3)C(F)(F)F)C

InChI

InChI=1S/C18H19F3N4O2S/c1-3-4-8-25-15-14(16(26)23-17(25)27)24(2)13(22-15)10-28-12-7-5-6-11(9-12)18(19,20)21/h5-7,9H,3-4,8,10H2,1-2H3,(H,23,26,27)