3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3,7-dimethyl-8-[2-(m-tolyl)ethynyl]-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3,7-dimethyl-8-[2-(m-tolyl)ethynyl]-1-propargyl-xanthine Formula: C19H16N4O2 MolecularWeight: 332.35594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C#CC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC#C

Isomeric SMILES

CC1=CC=CC(=C1)C#CC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC#C

InChI

InChI=1S/C19H16N4O2/c1-5-11-23-18(24)16-17(22(4)19(23)25)20-15(21(16)3)10-9-14-8-6-7-13(2)12-14/h1,6-8,12H,11H2,2-4H3