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

Systemtic Name: 3-butyl-7-ethyl-8-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[3-(trifluoromethyl)phenyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[3-(trifluoromethyl)phenyl]thio]methyl]xanthine Formula: C19H21F3N4O2S MolecularWeight: 426.45585

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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)CC

Isomeric SMILES

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

InChI

InChI=1S/C19H21F3N4O2S/c1-3-5-9-26-16-15(17(27)24-18(26)28)25(4-2)14(23-16)11-29-13-8-6-7-12(10-13)19(20,21)22/h6-8,10H,3-5,9,11H2,1-2H3,(H,24,27,28)