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

Systemtic Name: 3-butyl-7-ethyl-8-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[4-(4-fluorophenyl)sulfonylpiperazino]methyl]xanthine Formula: C22H29FN6O4S MolecularWeight: 492.566863

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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)F)CC

Isomeric SMILES

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

InChI

InChI=1S/C22H29FN6O4S/c1-3-5-10-29-20-19(21(30)25-22(29)31)28(4-2)18(24-20)15-26-11-13-27(14-12-26)34(32,33)17-8-6-16(23)7-9-17/h6-9H,3-5,10-15H2,1-2H3,(H,25,30,31)