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

Systemtic Name: 1,3-dimethyl-9-[[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-9-[[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-9-[[4-(2,4,6-trimethylphenyl)sulfonyl-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-9-[[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione Traditional Name: 9-[(4-mesitylsulfonylpiperazino)methyl]-1,3-dimethyl-xanthine Formula: C21H28N6O4S MolecularWeight: 460.54982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCN(CC2)CN3C=NC4=C3N(C(=O)N(C4=O)C)C)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCN(CC2)CN3C=NC4=C3N(C(=O)N(C4=O)C)C)C

InChI

InChI=1S/C21H28N6O4S/c1-14-10-15(2)18(16(3)11-14)32(30,31)27-8-6-25(7-9-27)13-26-12-22-17-19(26)23(4)21(29)24(5)20(17)28/h10-12H,6-9,13H2,1-5H3