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102623-18-7 | β-D-Glucopyranuronic acid, 1-[2-[(2,3-dimethylphenyl)amino]benzoate]
CAS No: 102623-18-7 Catalog No: AG0007YT MDL No:
Product Description
Catalog Number:
AG0007YT
Chemical Name:
β-D-Glucopyranuronic acid, 1-[2-[(2,3-dimethylphenyl)amino]benzoate]
CAS Number:
102623-18-7
Molecular Formula:
C21H23NO8
Molecular Weight:
417.4092
IUPAC Name:
(2S,3S,4S,5R,6S)-6-[2-(2,3-dimethylanilino)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C21H23NO8/c1-10-6-5-9-13(11(10)2)22-14-8-4-3-7-12(14)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h3-9,15-18,21-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,21-/m0/s1
InChI Key:
DAHIGOGKMFBIOR-CURYNPBISA-N
SMILES:
OC(=O)C1O[C@H](OC(=O)c2ccccc2Nc2cccc(c2C)C)[C@@H]([C@@H]([C@H]1O)O)O
UNII:
OX5H10G1RG
Properties
Complexity:
616
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
417.142g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
417.414g/mol
Monoisotopic Mass:
417.142g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Toxicological evaluation of acyl glucuronides utilizing half-lives, peptide adducts, and immunostimulation assays. | Toxicology in vitro : an international journal published in association with BIBRA 20151225 |
| Metabolic activation of mefenamic acid leading to mefenamyl-S-acyl-glutathione adduct formation in vitro and in vivo in rat. | Drug metabolism and disposition: the biological fate of chemicals 20120801 |
| Glycerolysis of acyl glucuronides as an artifact of in vitro drug metabolism incubations. | Drug metabolism and disposition: the biological fate of chemicals 20090801 |
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