7-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]-8-bromanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]-8-bromanyl-3-methyl-purine-2,6-dione Openeye Name: 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione Traditional Name: 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]-3-methyl-xanthine Formula: C14H11BrN4O5 MolecularWeight: 395.16494

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)C3=CC(=C(C=C3)O)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)C3=CC(=C(C=C3)O)O

InChI

InChI=1S/C14H11BrN4O5/c1-18-11-10(12(23)17-14(18)24)19(13(15)16-11)5-9(22)6-2-3-7(20)8(21)4-6/h2-4,20-21H,5H2,1H3,(H,17,23,24)