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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C)O

Isomeric SMILES

CC(CN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C)O

InChI

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