8-[2-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione bromide

Systemtic Name: 8-[2-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione bromide Openeye Name: 8-[2-(2-fluoro-4-methoxy-phenyl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione bromide CAS Name: 8-[[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]thio]-1,3-dimethyl-7H-purine-2,6-dione bromide IUPAC Name: 8-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione bromide Traditional Name: 8-[[2-(2-fluoro-4-methoxy-phenyl)-2-keto-ethyl]thio]-1,3-dimethyl-7H-purine-2,6-quinone bromide Formula: C16H15BrFN4O4S- MolecularWeight: 458.282103

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=C(C=C(C=C3)OC)F.[Br-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)C3=C(C=C(C=C3)OC)F.[Br-]

InChI

InChI=1S/C16H15FN4O4S.BrH/c1-20-13-12(14(23)21(2)16(20)24)18-15(19-13)26-7-11(22)9-5-4-8(25-3)6-10(9)17;/h4-6H,7H2,1-3H3,(H,18,19);1H/p-1