Home Imidazoles 100495-98-5
100495-98-5,MFCD00010979
Catalog No.:AA000227
100495-98-5 | β-D-Glucopyranosiduronic acid, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl
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Technical Information
Catalog Number:
AA000227
Chemical Name:
β-D-Glucopyranosiduronic acid, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl
CAS Number:
100495-98-5
Molecular Formula:
C12H17N3O9
Molecular Weight:
347.2781
MDL Number:
MFCD00010979
IUPAC Name:
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]oxane-2-carboxylic acid
InChI:
InChI=1S/C12H17N3O9/c1-5-13-4-6(15(21)22)14(5)2-3-23-12-9(18)7(16)8(17)10(24-12)11(19)20/h4,7-10,12,16-18H,2-3H2,1H3,(H,19,20)/t7-,8-,9+,10-,12+/m1/s1
InChI Key:
KOVNZSSTXZPVCG-GPTQDWHKSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](OCCn2c(C)ncc2[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O
Properties
Computed Properties
 
Complexity:
473  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
347.096g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
347.28g/mol
Monoisotopic Mass:
347.096g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
180A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5  

Synonyms
 
Metronidazole |A-D-Glucuronide 
Metronidazole beta-D-Glucuronide 
CID9974956 
CID 9974956 
100495-98-5 
CTK8F0547 
DTXSID80433579 
ZINC44699745 
AKOS030240962 
RT-013899 
J-000148 
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl |A-D-Glucopyranosiduronic Acid 
Literature
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