1,3,7-trimethyl-8-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione Openeye Name: 1,3,7-trimethyl-8-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[4-(2,4,6-trimethylphenyl)sulfonyl-1-piperazinyl]purine-2,6-dione IUPAC Name: 1,3,7-trimethyl-8-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione Traditional Name: 8-(4-mesitylsulfonylpiperazino)-1,3,7-trimethyl-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)C3=NC4=C(N3C)C(=O)N(C(=O)N4C)C)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCN(CC2)C3=NC4=C(N3C)C(=O)N(C(=O)N4C)C)C

InChI

InChI=1S/C21H28N6O4S/c1-13-11-14(2)17(15(3)12-13)32(30,31)27-9-7-26(8-10-27)20-22-18-16(23(20)4)19(28)25(6)21(29)24(18)5/h11-12H,7-10H2,1-6H3