1,3-dimethyl-7H-purine-2,6-dione; pyridine-3-carboxylic acid

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; pyridine-3-carboxylic acid Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; nicotinic acid CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 3-pyridinecarboxylic acid IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; pyridine-3-carboxylic acid Traditional Name: nicotinic acid; theophylline Formula: C13H13N5O4 MolecularWeight: 303.27342

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C6H5NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6(9)5-2-1-3-7-4-5/h3H,1-2H3,(H,8,9);1-4H,(H,8,9)