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

Systemtic Name: [4-[[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]-2-nitro-phenyl] benzoate Openeye Name: [4-[(1,3-dimethyl-2,6-dioxo-purin-7-yl)methyl]-2-nitro-phenyl] benzoate CAS Name: benzoic acid [4-[(1,3-dimethyl-2,6-dioxo-7-purinyl)methyl]-2-nitrophenyl] ester IUPAC Name: [4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-nitrophenyl] benzoate Traditional Name: benzoic acid [4-[(2,6-diketo-1,3-dimethyl-purin-7-yl)methyl]-2-nitro-phenyl] ester Formula: C21H17N5O6 MolecularWeight: 435.38958

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C21H17N5O6/c1-23-18-17(19(27)24(2)21(23)29)25(12-22-18)11-13-8-9-16(15(10-13)26(30)31)32-20(28)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3