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

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-methoxyethyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-methoxyethyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-methoxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-methoxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(2-methoxyethyl)-7-methyl-1-propargyl-xanthine Formula: C22H22N4O5 MolecularWeight: 422.43388

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CCOC)CC#C)C#CC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCOC)CC#C)C#CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C22H22N4O5/c1-6-11-26-21(27)19-20(25(22(26)28)12-13-29-3)23-18(24(19)2)10-8-15-7-9-16(30-4)17(14-15)31-5/h1,7,9,14H,11-13H2,2-5H3