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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C16H17N5O5 MolecularWeight: 359.33668

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C16H17N5O5/c1-18-10-17-13-12(18)14(22)21(16(24)19(13)2)6-3-9-26-15(23)11-4-7-20(25)8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3