GI2

METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE

Created: 2006-10-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count36
Chiral Atom Count4
Bond Count37
Aromatic Bond Count5
2D diagram of GI2

Chemical Component Summary

NameMETHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE
Systematic Name (OpenEye OEToolkits)methyl 2-[(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-2-yl]ethanoate
FormulaC11 H17 N2 O6
Molecular Weight273.262
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OC)Cc1c[n+]2c(n1)C(O)C(O)C(O)C2CO
SMILESCACTVS3.341COC(=O)Cc1[nH]c2[CH](O)[CH](O)[CH](O)[CH](CO)[n+]2c1
SMILESOpenEye OEToolkits1.5.0COC(=O)Cc1c[n+]2c([nH]1)C(C(C(C2CO)O)O)O
Canonical SMILESCACTVS3.341 COC(=O)Cc1[nH]c2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[n+]2c1
Canonical SMILESOpenEye OEToolkits1.5.0 COC(=O)Cc1c[n+]2c([nH]1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
InChIInChI1.03 InChI=1S/C11H16N2O6/c1-19-7(15)2-5-3-13-6(4-14)8(16)9(17)10(18)11(13)12-5/h3,6,8-10,14,16-18H,2,4H2,1H3/p+1/t6-,8-,9+,10-/m1/s1
InChIKeyInChI1.03 YBOGGQIIIVIQDH-SFKDOBOXSA-O

Related Resource References

Resource NameReference
PubChem 49867035