7-[2,3-bis(oxidanyl)propyl]-1,3-dimethyl-purine-2,6-dione; pyridine-3-carboxylic acid

Systemtic Name: 7-[2,3-bis(oxidanyl)propyl]-1,3-dimethyl-purine-2,6-dione; pyridine-3-carboxylic acid Openeye Name: 7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione; nicotinic acid CAS Name: 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione; 3-pyridinecarboxylic acid IUPAC Name: 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione; pyridine-3-carboxylic acid Traditional Name: 7-glyceryl-1,3-dimethyl-xanthine; nicotinic acid Formula: C16H19N5O6 MolecularWeight: 377.35196

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O.C1=CC(=CN=C1)C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O.C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C10H14N4O4.C6H5NO2/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15;8-6(9)5-2-1-3-7-4-5/h5-6,15-16H,3-4H2,1-2H3;1-4H,(H,8,9)