8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-purin-3-ium-2,6-dione hydrobromide

Systemtic Name: 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-purin-3-ium-2,6-dione hydrobromide Openeye Name: 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-purin-3-ium-2,6-dione hydrobromide CAS Name: 8-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]thio]-1,3-dimethylpurin-3-ium-2,6-dione hydrobromide IUPAC Name: 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione hydrobromide Traditional Name: 8-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-keto-ethyl]thio]-1,3-dimethyl-purin-3-ium-2,6-quinone hydrobromide Formula: C17H16BrN4O5S+ MolecularWeight: 468.30174

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)SCC(=O)C3=CC4=C(C=C3)OCCO4.Br

Isomeric SMILES

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)SCC(=O)C3=CC4=C(C=C3)OCCO4.Br

InChI

InChI=1S/C17H15N4O5S.BrH/c1-20-14-13(15(23)21(2)17(20)24)18-16(19-14)27-8-10(22)9-3-4-11-12(7-9)26-6-5-25-11;/h3-4,7H,5-6,8H2,1-2H3;1H/q+1;