UF6

(2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol

Created: 2022-08-18
Last modified:  2023-02-22

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count4
Bond Count67
Aromatic Bond Count12
2D diagram of UF6
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-1-[6-[(3-nitro-5-pyridin-4-yl-phenyl)amino]hexyl]piperidine-3,4,5-triol
FormulaC23 H32 N4 O6
Molecular Weight460.523
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[O-][N+](=O)c1cc(cc(c1)NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ccncc1
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3
SMILESOpenEye OEToolkits2.0.7c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3CC(C(C(C3CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3C[C@H]([C@@H]([C@H]([C@@H]3CO)O)O)O
InChIInChI1.06 InChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)10-4-2-1-3-7-25-18-11-17(12-19(13-18)27(32)33)16-5-8-24-9-6-16/h5-6,8-9,11-13,20-23,25,28-31H,1-4,7,10,14-15H2/t20-,21+,22-,23-/m0/s1
InChIKeyInChI1.06 MVGXUAWNTZOMGP-BJESRGMDSA-N

Related Resource References

Resource NameReference
PubChem 166625072