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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-methyl-4-nitro-benzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C18H19N5O6 MolecularWeight: 401.37336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C)[N+](=O)[O-]

InChI

InChI=1S/C18H19N5O6/c1-11-9-12(5-6-13(11)23(27)28)17(25)29-8-4-7-22-16(24)14-15(19-10-20(14)2)21(3)18(22)26/h5-6,9-10H,4,7-8H2,1-3H3