3-butyl-7-methyl-8-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[4-(4-methylphenyl)sulfonyl-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[(4-tosylpiperazino)methyl]xanthine Formula: C22H30N6O4S MolecularWeight: 474.5764

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C)C

InChI

InChI=1S/C22H30N6O4S/c1-4-5-10-28-20-19(21(29)24-22(28)30)25(3)18(23-20)15-26-11-13-27(14-12-26)33(31,32)17-8-6-16(2)7-9-17/h6-9H,4-5,10-15H2,1-3H3,(H,24,29,30)