3-ethyl-7-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 3-ethyl-7-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-ethyl-7-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3-ethyl-7-methyl-8-[2-(3-methyl-4-imidazolyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3-ethyl-7-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-ethyl-7-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1-propargyl-xanthine Formula: C17H16N6O2 MolecularWeight: 336.34794

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CN=CN3C)C

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CN=CN3C)C

InChI

InChI=1S/C17H16N6O2/c1-5-9-23-16(24)14-15(22(6-2)17(23)25)19-13(21(14)4)8-7-12-10-18-11-20(12)3/h1,10-11H,6,9H2,2-4H3