B1K

(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

Created:2017-09-05
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count5
Bond Count45
Aromatic Bond Count11
2D diagram of B1K

Chemical Component Summary

Name(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
SynonymsJLH270
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
FormulaC15 H19 N3 O6
Molecular Weight337.328
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.6COc1ccc(cc1)c2[nH]nc(n2)C3C(C(C(C(O3)CO)O)O)O
Canonical SMILESCACTVS3.385 COc1ccc(cc1)c2[nH]nc(n2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.6 COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChIInChI1.03 InChI=1S/C15H19N3O6/c1-23-8-4-2-7(3-5-8)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)24-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1
InChIKeyInChI1.03 YPWXLHANNFWVLG-UJPOAAIJSA-N

Related Resource References

Resource NameReference
PubChem 89525980
ChEMBL CHEMBL3237970