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

Systemtic Name: 3,7-dimethyl-1-[3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[4-[(E)-styryl]sulfonylpiperazin-1-ium-1-yl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[4-[(E)-2-phenylethenyl]sulfonyl-1-piperazin-1-iumyl]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[4-[(E)-styryl]sulfonylpiperazin-1-ium-1-yl]propyl]xanthine Formula: C22H29N6O4S+ MolecularWeight: 473.56846

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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)C=CC4=CC=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C22H28N6O4S/c1-24-17-23-20-19(24)21(29)28(22(30)25(20)2)11-6-10-26-12-14-27(15-13-26)33(31,32)16-9-18-7-4-3-5-8-18/h3-5,7-9,16-17H,6,10-15H2,1-2H3/p+1/b16-9+