pyridine-3-carboxylate; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: pyridine-3-carboxylate; 1,3,7-trimethylpurine-2,6-dione Openeye Name: pyridine-3-carboxylate; 1,3,7-trimethylpurine-2,6-dione CAS Name: 3-pyridinecarboxylate; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: pyridine-3-carboxylate; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; nicotinate Formula: C14H14N5O4- MolecularWeight: 316.29206

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC(=CN=C1)C(=O)[O-]

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC(=CN=C1)C(=O)[O-]

InChI

InChI=1S/C8H10N4O2.C6H5NO2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-6(9)5-2-1-3-7-4-5/h4H,1-3H3;1-4H,(H,8,9)/p-1