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

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-pyridin-1-iumcarboxylic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C17H19N5O5 MolecularWeight: 373.36326

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=CC=[N+]3[O-])C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC=CC=[N+]3[O-])C

InChI

InChI=1S/C17H19N5O5/c1-3-4-8-21-14-13(15(23)19-17(21)25)20(2)12(18-14)10-27-16(24)11-7-5-6-9-22(11)26/h5-7,9H,3-4,8,10H2,1-2H3,(H,19,23,25)