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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-(dimethylamino)-3-nitro-benzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H26N6O6 MolecularWeight: 458.46774

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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)N(C)C)[N+](=O)[O-])CC

Isomeric SMILES

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

InChI

InChI=1S/C21H26N6O6/c1-5-7-10-26-18-17(19(28)23-21(26)30)25(6-2)16(22-18)12-33-20(29)13-8-9-14(24(3)4)15(11-13)27(31)32/h8-9,11H,5-7,10,12H2,1-4H3,(H,23,28,30)