KS2

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

Created: 2016-08-19
Last modified:  2017-06-14

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count5
Bond Count44
Aromatic Bond Count11
2D diagram of KS2
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Chemical Component Summary

Name(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
FormulaC15 H19 N3 O5
Molecular Weight321.328
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.5Cc1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O
Canonical SMILESCACTVS3.385 Cc1ccc(cc1)c2[nH]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.5 Cc1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChIInChI1.03 InChI=1S/C15H19N3O5/c1-7-2-4-8(5-3-7)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)23-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1
InChIKeyInChI1.03 YAGKTBWCGRXONX-UJPOAAIJSA-N

Related Resource References

Resource NameReference
PubChem 71522331
ChEMBL CHEMBL3237966