3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 5-nitro-2-piperidin-1-yl-benzoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 5-nitro-2-piperidin-1-yl-benzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 5-nitro-2-(1-piperidyl)benzoate CAS Name: 5-nitro-2-(1-piperidinyl)benzoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 5-nitro-2-piperidin-1-ylbenzoate Traditional Name: 5-nitro-2-piperidino-benzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C22H26N6O6 MolecularWeight: 470.47844

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCCC4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCCC4

InChI

InChI=1S/C22H26N6O6/c1-24-14-23-19-18(24)20(29)27(22(31)25(19)2)11-6-12-34-21(30)16-13-15(28(32)33)7-8-17(16)26-9-4-3-5-10-26/h7-8,13-14H,3-6,9-12H2,1-2H3