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

Systemtic Name: 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[4-(4-fluorophenyl)sulfonyl-1-piperazin-1-iumyl]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-xanthine Formula: C20H26FN6O4S+ MolecularWeight: 465.521643

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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=C(C=C4)F

Isomeric SMILES

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

InChI

InChI=1S/C20H25FN6O4S/c1-23-14-22-18-17(23)19(28)27(20(29)24(18)2)9-3-8-25-10-12-26(13-11-25)32(30,31)16-6-4-15(21)5-7-16/h4-7,14H,3,8-13H2,1-2H3/p+1