B0W

4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid

Created:2017-09-05
Last modified:  2018-02-28

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count5
Bond Count44
Aromatic Bond Count11
2D diagram of B0W
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Chemical Component Summary

Name4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid
FormulaC15 H17 N3 O7
Molecular Weight351.311
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(O)=O
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(=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)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O
InChIInChI1.03 InChI=1S/C15H17N3O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-16-13(17-18-14)6-1-3-7(4-2-6)15(23)24/h1-4,8-12,19-22H,5H2,(H,23,24)(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyInChI1.03 UYSDRGPJXJKBOO-RMPHRYRLSA-N

Related Resource References

Resource NameReference
PubChem 89526117
ChEMBL CHEMBL3237973