8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-fluoranylethyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-fluoranylethyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-fluoroethyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-fluoroethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-fluoroethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-fluoroethyl)-7-methyl-1-propargyl-xanthine Formula: C21H19FN4O4 MolecularWeight: 410.398363

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CCF)CC#C)C#CC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCF)CC#C)C#CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C21H19FN4O4/c1-5-11-26-20(27)18-19(25(12-10-22)21(26)28)23-17(24(18)2)9-7-14-6-8-15(29-3)16(13-14)30-4/h1,6,8,13H,10-12H2,2-4H3