8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxidanylidene-ethyl]sulfanyl-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxidanylidene-ethyl]sulfanyl-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-ethyl]sulfanyl-3,7-dimethyl-purine-2,6-dione CAS Name: 8-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]thio]-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-3,7-dimethylpurine-2,6-dione Traditional Name: 8-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-keto-ethyl]thio]-3,7-dimethyl-xanthine Formula: C17H16N4O5S MolecularWeight: 388.39774

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)C3=CC4=C(C=C3)OCCO4)N(C(=O)NC2=O)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)C3=CC4=C(C=C3)OCCO4)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H16N4O5S/c1-20-13-14(21(2)16(24)19-15(13)23)18-17(20)27-8-10(22)9-3-4-11-12(7-9)26-6-5-25-11/h3-4,7H,5-6,8H2,1-2H3,(H,19,23,24)