O3-[[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl] O1-methyl 5-nitrobenzene-1,3-dicarboxylate

Systemtic Name: O3-[[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl] O1-methyl 5-nitrobenzene-1,3-dicarboxylate Openeye Name: O3-[(3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl] O1-methyl 5-nitrobenzene-1,3-dicarboxylate CAS Name: 5-nitrobenzene-1,3-dicarboxylic acid O3-[(3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl] ester O1-methyl ester IUPAC Name: 3-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate Traditional Name: 5-nitrobenzene-1,3-dicarboxylic acid O3-[(3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl] ester O1-methyl ester Formula: C21H23N5O8 MolecularWeight: 473.43602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N5O8/c1-4-6-7-25-17-16(18(27)23-21(25)30)24(5-2)15(22-17)11-34-20(29)13-8-12(19(28)33-3)9-14(10-13)26(31)32/h8-10H,4-7,11H2,1-3H3,(H,23,27,30)