W9Y

(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol

Created: 2020-10-04
Last modified:  2021-10-06

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count5
Bond Count68
Aromatic Bond Count11
2D diagram of W9Y
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Chemical Component Summary

Name(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
Systematic Name (OpenEye OEToolkits)(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-nitro-4-(1,2,3-triazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol
FormulaC21 H32 N6 O7
Molecular Weight480.515
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N(CCCCCCNc2ccc(n1ccnn1)cc2[N+]([O-])=O)C3C(O)C(C(C(C3)(CO)O)O)O
SMILESCACTVS3.385OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3ccnn3)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1n2ccnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
Canonical SMILESCACTVS3.385 OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1n2ccnn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO)O
InChIInChI1.03 InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1
InChIKeyInChI1.03 XQDBSGWKEMRNGZ-RQUKQETFSA-N

Related Resource References

Resource NameReference
PubChem 156612905