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

Systemtic Name: O3-[[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl] O1-methyl 5-nitrobenzene-1,3-dicarboxylate Openeye Name: O3-[(3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl] O1-methyl 5-nitrobenzene-1,3-dicarboxylate CAS Name: 5-nitrobenzene-1,3-dicarboxylic acid O3-[(3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl] ester O1-methyl ester IUPAC Name: 3-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate Traditional Name: 5-nitrobenzene-1,3-dicarboxylic acid O3-[(3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl] ester O1-methyl ester Formula: C22H25N5O8 MolecularWeight: 487.4626

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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-])CCC

Isomeric SMILES

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

InChI

InChI=1S/C22H25N5O8/c1-4-6-8-26-18-17(19(28)24-22(26)31)25(7-5-2)16(23-18)12-35-21(30)14-9-13(20(29)34-3)10-15(11-14)27(32)33/h9-11H,4-8,12H2,1-3H3,(H,24,28,31)