WUR

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol

Created: 2022-10-20
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count4
Bond Count69
Aromatic Bond Count16
2D diagram of WUR
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Chemical Component Summary

Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-(2-methyl-5-pyrimidin-2-yl-benzimidazol-1-yl)hexyl]piperidine-3,4,5-triol
FormulaC24 H33 N5 O4
Molecular Weight455.55
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1nc2cc(ccc2n1CCCCCCN1CC(O)C(O)C(O)C1CO)c1ncccn1
SMILESCACTVS3.385Cc1nc2cc(ccc2n1CCCCCCN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c4ncccn4
SMILESOpenEye OEToolkits2.0.7Cc1nc2cc(ccc2n1CCCCCCN3CC(C(C(C3CO)O)O)O)c4ncccn4
Canonical SMILESCACTVS3.385 Cc1nc2cc(ccc2n1CCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1nc2cc(ccc2n1CCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4
InChIInChI1.06 InChI=1S/C24H33N5O4/c1-16-27-18-13-17(24-25-9-6-10-26-24)7-8-19(18)29(16)12-5-3-2-4-11-28-14-21(31)23(33)22(32)20(28)15-30/h6-10,13,20-23,30-33H,2-5,11-12,14-15H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKeyInChI1.06 XPRZPIFSIBBCSM-KAOXLYBCSA-N

Related Resource References

Resource NameReference
PubChem 166625088