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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-ethoxy-3-nitro-benzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4-ethoxy-3-nitro-benzoate CAS Name: 4-ethoxy-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-ethoxy-3-nitrobenzoate Traditional Name: 4-ethoxy-3-nitro-benzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H25N5O7 MolecularWeight: 459.4525

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N5O7/c1-4-7-10-25-18-17(19(27)23-21(25)29)24(5-2)16(22-18)12-33-20(28)13-8-9-15(32-6-3)14(11-13)26(30)31/h8-9,11H,4-7,10,12H2,1-3H3,(H,23,27,29)