[4-[[8-bromanyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]-2-nitro-phenyl] benzoate

Systemtic Name: [4-[[8-bromanyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]-2-nitro-phenyl] benzoate Openeye Name: [4-[(8-bromo-1,3-dimethyl-2,6-dioxo-purin-7-yl)methyl]-2-nitro-phenyl] benzoate CAS Name: benzoic acid [4-[(8-bromo-1,3-dimethyl-2,6-dioxo-7-purinyl)methyl]-2-nitrophenyl] ester IUPAC Name: [4-[(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-nitrophenyl] benzoate Traditional Name: benzoic acid [4-[(8-bromo-2,6-diketo-1,3-dimethyl-purin-7-yl)methyl]-2-nitro-phenyl] ester Formula: C21H16BrN5O6 MolecularWeight: 514.28564

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H16BrN5O6/c1-24-17-16(18(28)25(2)21(24)30)26(20(22)23-17)11-12-8-9-15(14(10-12)27(31)32)33-19(29)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3