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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: (3-butyl-7-ethyl-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-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C18H21N5O5 MolecularWeight: 387.38984

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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-])CC

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O5/c1-3-5-9-22-15-14(16(24)20-18(22)26)21(4-2)13(19-15)11-28-17(25)12-8-6-7-10-23(12)27/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,24,26)