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

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-propyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-propyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-propyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-propyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-1-propargyl-3-propyl-xanthine Formula: C22H22N4O4 MolecularWeight: 406.43448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C

InChI

InChI=1S/C22H22N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h2,8,10,14H,6,12-13H2,1,3-5H3