3-butyl-7-ethyl-8-[[4-(phenylsulfonyl)piperazin-1-yl]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[4-(phenylsulfonyl)piperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-butyl-7-ethyl-purine-2,6-dione CAS Name: 8-[[4-(benzenesulfonyl)-1-piperazinyl]methyl]-3-butyl-7-ethylpurine-2,6-dione IUPAC Name: 8-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione Traditional Name: 8-[(4-besylpiperazino)methyl]-3-butyl-7-ethyl-xanthine Formula: C22H30N6O4S MolecularWeight: 474.5764

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)CC

InChI

InChI=1S/C22H30N6O4S/c1-3-5-11-28-20-19(21(29)24-22(28)30)27(4-2)18(23-20)16-25-12-14-26(15-13-25)33(31,32)17-9-7-6-8-10-17/h6-10H,3-5,11-16H2,1-2H3,(H,24,29,30)