7-but-2-ynyl-3-(3,5-dimethylphenyl)-1-methyl-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-3-(3,5-dimethylphenyl)-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-(3,5-dimethylphenyl)-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-3-(3,5-dimethylphenyl)-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-(3,5-dimethylphenyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-3-(3,5-dimethylphenyl)-1-methyl-8-piperazino-xanthine Formula: C22H26N6O2 MolecularWeight: 406.48084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC(=CC(=C4)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC(=CC(=C4)C)C

InChI

InChI=1S/C22H26N6O2/c1-5-6-9-27-18-19(24-21(27)26-10-7-23-8-11-26)28(22(30)25(4)20(18)29)17-13-15(2)12-16(3)14-17/h12-14,23H,7-11H2,1-4H3