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

Systemtic Name: 3-butyl-7-ethyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[3-(trifluoromethyl)phenyl]xanthine Formula: C18H19F3N4O2 MolecularWeight: 380.36427

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19F3N4O2/c1-3-5-9-25-15-13(16(26)23-17(25)27)24(4-2)14(22-15)11-7-6-8-12(10-11)18(19,20)21/h6-8,10H,3-5,9H2,1-2H3,(H,23,26,27)