8-bromanyl-9-[2-(3,4-dimethylphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 8-bromanyl-9-[2-(3,4-dimethylphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-bromo-9-[2-(3,4-dimethylphenyl)-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-bromo-9-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-bromo-9-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-bromo-9-[2-(3,4-dimethylphenyl)-2-keto-ethyl]-1,3-dimethyl-xanthine Formula: C17H17BrN4O3 MolecularWeight: 405.24588

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)CN2C3=C(C(=O)N(C(=O)N3C)C)N=C2Br)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)CN2C3=C(C(=O)N(C(=O)N3C)C)N=C2Br)C

InChI

InChI=1S/C17H17BrN4O3/c1-9-5-6-11(7-10(9)2)12(23)8-22-14-13(19-16(22)18)15(24)21(4)17(25)20(14)3/h5-7H,8H2,1-4H3