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

Systemtic Name: 3-(2-methylpropyl)-7-[2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl]purine-2,6-dione Openeye Name: 7-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-isobutyl-purine-2,6-dione CAS Name: 7-[2-[4-(benzenesulfonyl)-1-piperazinyl]ethyl]-3-(2-methylpropyl)purine-2,6-dione IUPAC Name: 7-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylpropyl)purine-2,6-dione Traditional Name: 7-[2-(4-besylpiperazino)ethyl]-3-isobutyl-xanthine Formula: C21H28N6O4S MolecularWeight: 460.54982

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)NC1=O)N(C=N2)CCN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CC(C)CN1C2=C(C(=O)NC1=O)N(C=N2)CCN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H28N6O4S/c1-16(2)14-27-19-18(20(28)23-21(27)29)25(15-22-19)11-8-24-9-12-26(13-10-24)32(30,31)17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H,23,28,29)