8-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 8-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-7-ethyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-7-ethyl-1,3-dimethyl-xanthine Formula: C17H17BrN4O4S MolecularWeight: 453.31028

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1SCC3=CC4=C(C=C3Br)OCO4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCN1C2=C(N=C1SCC3=CC4=C(C=C3Br)OCO4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C17H17BrN4O4S/c1-4-22-13-14(20(2)17(24)21(3)15(13)23)19-16(22)27-7-9-5-11-12(6-10(9)18)26-8-25-11/h5-6H,4,7-8H2,1-3H3