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

Systemtic Name: 1-[3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[4-(4-ethoxyphenyl)sulfonyl-1-piperazin-1-iumyl]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-(4-p-phenetylsulfonylpiperazin-1-ium-1-yl)propyl]xanthine Formula: C22H31N6O5S+ MolecularWeight: 491.58374

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C22H30N6O5S/c1-4-33-17-6-8-18(9-7-17)34(31,32)27-14-12-26(13-15-27)10-5-11-28-21(29)19-20(23-16-24(19)2)25(3)22(28)30/h6-9,16H,4-5,10-15H2,1-3H3/p+1