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

Systemtic Name: 1-hexyl-3,7-dimethyl-purine-2,6-dione; pyridine-3-carboxylic acid Openeye Name: 1-hexyl-3,7-dimethyl-purine-2,6-dione; nicotinic acid CAS Name: 1-hexyl-3,7-dimethylpurine-2,6-dione; 3-pyridinecarboxylic acid IUPAC Name: 1-hexyl-3,7-dimethylpurine-2,6-dione; pyridine-3-carboxylic acid Traditional Name: 1-hexyl-3,7-dimethyl-xanthine; nicotinic acid Formula: C19H25N5O4 MolecularWeight: 387.4329

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C.C1=CC(=CN=C1)C(=O)O

Isomeric SMILES

CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C.C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C13H20N4O2.C6H5NO2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19;8-6(9)5-2-1-3-7-4-5/h9H,4-8H2,1-3H3;1-4H,(H,8,9)