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

Systemtic Name: 7-but-2-ynyl-3-(3-ethanoylphenyl)-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 3-(3-acetylphenyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 3-(3-acetylphenyl)-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 3-(3-acetylphenyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 3-(3-acetylphenyl)-7-but-2-ynyl-1-methyl-8-piperazino-xanthine Formula: C22H24N6O3 MolecularWeight: 420.46436

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(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C22H24N6O3/c1-4-5-11-27-18-19(24-21(27)26-12-9-23-10-13-26)28(22(31)25(3)20(18)30)17-8-6-7-16(14-17)15(2)29/h6-8,14,23H,9-13H2,1-3H3