8-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]sulfanyl-3,7-dimethyl-9H-purin-7-ium-2,6-dione bromide

Systemtic Name: 8-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]sulfanyl-3,7-dimethyl-9H-purin-7-ium-2,6-dione bromide Openeye Name: 8-[2-(4-fluorophenyl)-2-oxo-ethyl]sulfanyl-3,7-dimethyl-9H-purin-7-ium-2,6-dione bromide CAS Name: 8-[[2-(4-fluorophenyl)-2-oxoethyl]thio]-3,7-dimethyl-9H-purin-7-ium-2,6-dione bromide IUPAC Name: 8-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-9H-purin-7-ium-2,6-dione bromide Traditional Name: 8-[[2-(4-fluorophenyl)-2-keto-ethyl]thio]-3,7-dimethyl-9H-purin-7-ium-2,6-quinone bromide Formula: C15H14BrFN4O3S MolecularWeight: 429.264063

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SCC(=O)C3=CC=C(C=C3)F)C.[Br-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SCC(=O)C3=CC=C(C=C3)F)C.[Br-]

InChI

InChI=1S/C15H13FN4O3S.BrH/c1-19-11-12(20(2)14(23)18-13(11)22)17-15(19)24-7-10(21)8-3-5-9(16)6-4-8;/h3-6H,7H2,1-2H3,(H,18,22,23);1H