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

Systemtic Name: 3-butyl-7-methyl-8-[[4-(phenylsulfonyl)piperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 8-[[4-(benzenesulfonyl)-1-piperazinyl]methyl]-3-butyl-7-methylpurine-2,6-dione IUPAC Name: 8-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[(4-besylpiperazino)methyl]-3-butyl-7-methyl-xanthine Formula: C21H28N6O4S MolecularWeight: 460.54982

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O4S/c1-3-4-10-27-19-18(20(28)23-21(27)29)24(2)17(22-19)15-25-11-13-26(14-12-25)32(30,31)16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3,(H,23,28,29)