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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H30N6O4S/c1-17(2)15-28-20-19(21(29)24(3)22(28)30)26(16-23-20)12-9-25-10-13-27(14-11-25)33(31,32)18-7-5-4-6-8-18/h4-8,16-17H,9-15H2,1-3H3