7-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethyl]-8-bromanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethyl]-8-bromanyl-3-methyl-purine-2,6-dione Openeye Name: 8-bromo-7-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-bromo-7-[2-(1,3-dioxo-2-isoindolyl)ethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-bromo-7-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methylpurine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-(2-phthalimidoethyl)xanthine Formula: C16H12BrN5O4 MolecularWeight: 418.20158

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCN3C(=O)C4=CC=CC=C4C3=O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCN3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C16H12BrN5O4/c1-20-11-10(12(23)19-16(20)26)21(15(17)18-11)6-7-22-13(24)8-4-2-3-5-9(8)14(22)25/h2-5H,6-7H2,1H3,(H,19,23,26)