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

Systemtic Name: 8-bromanyl-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 8-bromo-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-[2-(trifluoromethyl)benzyl]xanthine Formula: C14H10BrF3N4O2 MolecularWeight: 403.15401

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC3=CC=CC=C3C(F)(F)F

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC3=CC=CC=C3C(F)(F)F

InChI

InChI=1S/C14H10BrF3N4O2/c1-21-10-9(11(23)20-13(21)24)22(12(15)19-10)6-7-4-2-3-5-8(7)14(16,17)18/h2-5H,6H2,1H3,(H,20,23,24)