[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C19H23N5O5 MolecularWeight: 401.41642

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23N5O5/c1-3-5-9-24-16-15(17(25)21-19(24)27)23(8-4-2)14(20-16)12-29-18(26)13-6-10-22(28)11-7-13/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,21,25,27)