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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CN3C=NC4=C3N(C(=O)N(C4=O)C)C

Isomeric SMILES

CCCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CN3C=NC4=C3N(C(=O)N(C4=O)C)C

InChI

InChI=1S/C21H28N6O4S/c1-4-5-16-6-8-17(9-7-16)32(30,31)27-12-10-25(11-13-27)15-26-14-22-18-19(26)23(2)21(29)24(3)20(18)28/h6-9,14H,4-5,10-13,15H2,1-3H3