1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione; pyridine-3-carboxylic acid

Systemtic Name: 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione; pyridine-3-carboxylic acid Openeye Name: 1,3-dimethyl-7-[2-(3-pyridylmethylamino)ethyl]purine-2,6-dione; nicotinic acid CAS Name: 1,3-dimethyl-7-[2-(3-pyridinylmethylamino)ethyl]purine-2,6-dione; 3-pyridinecarboxylic acid IUPAC Name: 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione; pyridine-3-carboxylic acid Traditional Name: 1,3-dimethyl-7-[2-(3-pyridylmethylamino)ethyl]xanthine; nicotinic acid Formula: C21H23N7O4 MolecularWeight: 437.45182

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC3=CN=CC=C3.C1=CC(=CN=C1)C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC3=CN=CC=C3.C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C15H18N6O2.C6H5NO2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11;8-6(9)5-2-1-3-7-4-5/h3-5,8,10,17H,6-7,9H2,1-2H3;1-4H,(H,8,9)