furan; 1-methylpyridin-1-ium-3-carboxylate; pyridine-3-carboxylic acid; 1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

Systemtic Name: furan; 1-methylpyridin-1-ium-3-carboxylate; pyridine-3-carboxylic acid; 1,3,7-trimethyl-4,5-dihydropurine-2,6-dione Openeye Name: furan; 1-methylpyridin-1-ium-3-carboxylate; nicotinic acid; 1,3,7-trimethyl-4,5-dihydropurine-2,6-dione CAS Name: furan; 1-methyl-3-pyridin-1-iumcarboxylate; 3-pyridinecarboxylic acid; 1,3,7-trimethyl-4,5-dihydropurine-2,6-dione IUPAC Name: furan; 1-methylpyridin-1-ium-3-carboxylate; pyridine-3-carboxylic acid; 1,3,7-trimethyl-4,5-dihydropurine-2,6-dione Traditional Name: furan; nicotinic acid; trigonelline; 1,3,7-trimethyl-4,5-dihydropurine-2,6-quinone Formula: C25H28N6O7 MolecularWeight: 524.52582

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O

Isomeric SMILES

CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H