WJT

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol

Created: 2022-09-16
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count4
Bond Count69
Aromatic Bond Count18
2D diagram of WJT
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Chemical Component Summary

Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[4-[[(3-methylsulfonyl-5-pyridazin-3-yl-phenyl)amino]methyl]phenyl]methyl]piperidine-3,4,5-triol
FormulaC25 H30 N4 O6 S
Molecular Weight514.594
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CS(=O)(=O)c1cc(cc(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1cccnn1
SMILESCACTVS3.385C[S](=O)(=O)c1cc(NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)cc(c1)c4cccnn4
SMILESOpenEye OEToolkits2.0.7CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4cccnn4
Canonical SMILESCACTVS3.385 C[S](=O)(=O)c1cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4
Canonical SMILESOpenEye OEToolkits2.0.7 CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4
InChIInChI1.06 InChI=1S/C25H30N4O6S/c1-36(34,35)20-10-18(21-3-2-8-27-28-21)9-19(11-20)26-12-16-4-6-17(7-5-16)13-29-14-23(31)25(33)24(32)22(29)15-30/h2-11,22-26,30-33H,12-15H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKeyInChI1.06 JBLOSSAOGRTETD-ZFFYZDHPSA-N

Related Resource References

Resource NameReference
PubChem 166625080