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

Systemtic Name: 3,7-dimethyl-1-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[4-(p-tolylsulfonyl)piperazin-1-yl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-(4-tosylpiperazino)propyl]xanthine Formula: C21H28N6O4S MolecularWeight: 460.54982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

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