CKQ

4-[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]phenyl]benzoic acid


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Chemical Component Summary

Name4-[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]phenyl]benzoic acid
Identifiers4-[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]phenyl]benzoic acid
FormulaC21 H21 N3 O7
Molecular Weight427.407
TypeNON-POLYMER
Isomeric SMILESc1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI=1S/C21H21N3O7/c25-9-14-15(26)16(27)17(28)18(31-14)20-22-19(23-24-20)12-5-1-10(2-6-12)11-3-7-13(8-4-11)21(29)30/h1-8,14-18,25-28H,9H2,(H,29,30)(H,22,23,24)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyUQZVJUDMJCTDEV-UYTYNIKBSA-N

Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count5
Bond Count55
Aromatic Bond Count17

Related Resource References

Resource NameReference
PubChem 132281931
ChEMBL CHEMBL4172670