CKW

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

Created: 2017-11-28
Last modified:  2018-02-28

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count5
Bond Count52
Aromatic Bond Count17
2D diagram of CKW
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Chemical Component Summary

Name(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-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-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
FormulaC20 H21 N3 O5
Molecular Weight383.398
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccccc4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)c2ccc(cc2)c3[nH]c(nn3)C4C(C(C(C(O4)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)c2ccc(cc2)c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI1.03 InChI=1S/C20H21N3O5/c24-10-14-15(25)16(26)17(27)18(28-14)20-21-19(22-23-20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-18,24-27H,10H2,(H,21,22,23)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyInChI1.03 NIARDQNUDKGRGO-UYTYNIKBSA-N

Related Resource References

Resource NameReference
PubChem 132281933
ChEMBL CHEMBL4176460