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

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(3-fluoranylpropyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(3-fluoropropyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(3-fluoropropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(3-fluoropropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(3-fluoropropyl)-7-methyl-1-propargyl-xanthine Formula: C22H21FN4O4 MolecularWeight: 424.424943

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CCCF)CC#C)C#CC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCCF)CC#C)C#CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C22H21FN4O4/c1-5-12-27-21(28)19-20(26(22(27)29)13-6-11-23)24-18(25(19)2)10-8-15-7-9-16(30-3)17(14-15)31-4/h1,7,9,14H,6,11-13H2,2-4H3