3,7-dimethyl-1-[3-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]propyl]purine-2,6-dione Openeye Name: 1-[3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[4-(benzenesulfonyl)-1-piperazin-1-iumyl]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-(4-besylpiperazin-1-ium-1-yl)propyl]-3,7-dimethyl-xanthine Formula: C20H27N6O4S+ MolecularWeight: 447.53118

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCC[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCC[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C20H26N6O4S/c1-22-15-21-18-17(22)19(27)26(20(28)23(18)2)10-6-9-24-11-13-25(14-12-24)31(29,30)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3/p+1