6NE

(1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol

Created: 2016-05-11
Last modified:  2016-08-23

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count5
Bond Count49
Aromatic Bond Count16
2D diagram of 6NE
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Chemical Component Summary

Name(1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4,5-triol
FormulaC19 H20 N2 O5
Molecular Weight356.373
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2(cc1ccccc1cc2)c4nc(C3OC(CO)C(O)C(C3O)O)nc4
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(cn2)c3ccc4ccccc4c3
SMILESOpenEye OEToolkits2.0.4c1ccc2cc(ccc2c1)c3cnc([nH]3)C4C(C(C(C(O4)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(cn2)c3ccc4ccccc4c3
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc2cc(ccc2c1)c3cnc([nH]3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI1.03 InChI=1S/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)19-20-8-13(21-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyInChI1.03 AXGMUNPLTDCCLX-UYTYNIKBSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3770455
PubChem 71522433
ChEMBL CHEMBL3770455