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

Systemtic Name: 7-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-methylsulfanyl-purine-2,6-dione Openeye Name: 7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-methylsulfanyl-purine-2,6-dione CAS Name: 7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-(methylthio)purine-2,6-dione IUPAC Name: 7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione Traditional Name: 7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-(methylthio)xanthine Formula: C16H15BrN4O4S MolecularWeight: 439.2837

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SC)CC3=CC4=C(C=C3Br)OCO4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SC)CC3=CC4=C(C=C3Br)OCO4

InChI

InChI=1S/C16H15BrN4O4S/c1-19-13-12(14(22)20(2)16(19)23)21(15(18-13)26-3)6-8-4-10-11(5-9(8)17)25-7-24-10/h4-5H,6-7H2,1-3H3