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4-nitrophenyl alpha-D-glucopyranoside

Created:1999-07-08
Last modified:  2020-07-17

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count5
Bond Count37
Aromatic Bond Count6
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Chemical Component Summary

Name4-nitrophenyl alpha-D-glucopyranoside
Synonyms4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE; 4-nitrophenyl alpha-D-glucoside; 4-nitrophenyl D-glucoside; 4-nitrophenyl glucoside
Systematic Name (OpenEye OEToolkits)(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
FormulaC12 H15 N O8
Molecular Weight301.249
TypeD-SACCHARIDE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
SMILESCACTVS3.341OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILESCACTVS3.341 OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChIInChI1.03 InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyInChI1.03 IFBHRQDFSNCLOZ-ZIQFBCGOSA-N

Related Resource References

Resource NameReference
PubChem 92969
ChEMBL CHEMBL1235365
ChEBI CHEBI:91122