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

Systemtic Name: 3-ethyl-8-[2-(4-fluoranyl-3-methoxy-phenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3-ethyl-8-[2-(4-fluoro-3-methoxy-phenyl)ethynyl]-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3-ethyl-8-[2-(4-fluoro-3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3-ethyl-8-[2-(4-fluoro-3-methoxyphenyl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3-ethyl-8-[2-(4-fluoro-3-methoxy-phenyl)ethynyl]-7-methyl-1-propargyl-xanthine Formula: C20H17FN4O3 MolecularWeight: 380.372383

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)F)OC)C

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)F)OC)C

InChI

InChI=1S/C20H17FN4O3/c1-5-11-25-19(26)17-18(24(6-2)20(25)27)22-16(23(17)3)10-8-13-7-9-14(21)15(12-13)28-4/h1,7,9,12H,6,11H2,2-4H3