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

Systemtic Name: 9-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]-8-bromanyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-bromo-9-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-bromo-9-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-bromo-9-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-bromo-9-[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]-1,3-dimethyl-xanthine Formula: C15H13BrN4O5 MolecularWeight: 409.19152

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC(=O)C3=CC(=C(C=C3)O)O)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC(=O)C3=CC(=C(C=C3)O)O)Br

InChI

InChI=1S/C15H13BrN4O5/c1-18-12-11(13(24)19(2)15(18)25)17-14(16)20(12)6-10(23)7-3-4-8(21)9(22)5-7/h3-5,21-22H,6H2,1-2H3