[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-methyl-3-nitro-benzoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-methyl-3-nitro-benzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H25N5O6 MolecularWeight: 443.4531

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-])CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-])CCC

InChI

InChI=1S/C21H25N5O6/c1-4-6-10-25-18-17(19(27)23-21(25)29)24(9-5-2)16(22-18)12-32-20(28)14-8-7-13(3)15(11-14)26(30)31/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,23,27,29)