4J1

(2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Created:2021-07-02
Last modified:  2022-06-08

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count5
Bond Count70
Aromatic Bond Count11
2D diagram of 4J1
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Chemical Component Summary

Name(2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[1-[4-[6-[(~{Z})-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
FormulaC22 H33 N5 O8
Molecular Weight495.526
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC[CH]1O[CH](OCCCCc2cn(CCCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7c1cc(c(nc1CCCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](OCCCCc2cn(CCCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(nc1CCCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O
InChIInChI1.03 InChI=1S/C22H33N5O8/c28-13-18-19(30)20(31)21(32)22(35-18)34-10-4-2-6-15-12-27(26-25-15)9-3-1-5-14-7-8-17(29)16(24-14)11-23-33/h7-8,11-12,18-22,28-33H,1-6,9-10,13H2/b23-11-/t18-,19-,20+,21-,22-/m1/s1
InChIKeyInChI1.03 CPMPZKJNKKACAD-PVOZXIKOSA-N

Related Resource References

Resource NameReference
PubChem 163359789