1,3-dimethyl-9-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-9-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 9-[[4-(4-isopropylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-9-[[4-(4-propan-2-ylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-9-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-9-[(4-p-cumenylsulfonylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C21H29N6O4S+ MolecularWeight: 461.55776

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C=NC4=C3N(C(=O)N(C4=O)C)C

Isomeric SMILES

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C=NC4=C3N(C(=O)N(C4=O)C)C

InChI

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