UGO

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

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

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count4
Bond Count67
Aromatic Bond Count12
2D diagram of UGO
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Chemical Component Summary

Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-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-pyrimidin-2-yl-phenyl)amino]hexyl]piperidine-3,4,5-triol
FormulaC22 H32 N5 O6
Molecular Weight462.519
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=N(=O)c1cc(ccc1NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ncccn1
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([OH-])=O)c3ncccn3
SMILESOpenEye OEToolkits2.0.7c1cnc(nc1)c2ccc(c(c2)[N+](=O)[OH-])NCCCCCCN3CC(C(C(C3CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([OH-])=O)c3ncccn3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cnc(nc1)c2ccc(c(c2)[N+](=O)[OH-])NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
InChIInChI1.06 InChI=1S/C22H32N5O6/c28-14-18-20(30)21(31)19(29)13-26(18)11-4-2-1-3-8-23-16-7-6-15(12-17(16)27(32)33)22-24-9-5-10-25-22/h5-7,9-10,12,18-21,23,28-32H,1-4,8,11,13-14H2/t18-,19+,20-,21-/m1/s1
InChIKeyInChI1.06 WPRQGBYRQQLONQ-PLACYPQZSA-N