UPH

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol

Created: 2022-08-23
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count6
Bond Count76
Aromatic Bond Count6
2D diagram of UPH
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Chemical Component Summary

Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-[[2-nitro-4-[(1~{S},5~{R})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]amino]hexyl]piperidine-3,4,5-triol
FormulaC24 H38 N4 O7
Molecular Weight494.581
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)N1C2CCC1COC2
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[CH]4CC[CH]3COC4
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1N2C3CCC2COC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[C@H]4CC[C@@H]3COC4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1N2[C@@H]3CC[C@H]2COC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
InChIInChI1.06 InChI=1S/C24H38N4O7/c29-13-21-23(31)24(32)22(30)12-26(21)10-4-2-1-3-9-25-19-8-7-16(11-20(19)28(33)34)27-17-5-6-18(27)15-35-14-17/h7-8,11,17-18,21-25,29-32H,1-6,9-10,12-15H2/t17-,18+,21-,22+,23-,24-/m1/s1
InChIKeyInChI1.06 QGCBQROIBSZCHP-OAOHXRHQSA-N

Related Resource References

Resource NameReference
PubChem 166625076