W9V

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



Chemical Component Summary

Name(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol
Identifiers(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-nitro-4-(1,2,3-triazol-2-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol
FormulaC21 H32 N6 O7
Molecular Weight480.515
TypeNON-POLYMER
Isomeric SMILESc1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO)O
InChIInChI=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)26-24-9-10-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1
InChIKeyBJRWBFFORRYEBK-RQUKQETFSA-N

Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count5
Bond Count68
Aromatic Bond Count11

Related Resource References

Resource NameReference
PubChem 156600264