| CAS Number | 120595-80-4 |
| Catalog Number | AG007PSO(AGN-PC-0PEXCC) |
| Chemical Name | p-Acetamidophenyl β-D-glucuronide sodium salt |
| IUPAC Name | sodium;(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate |
| InChI | InChI=1S/C14H17NO8.Na/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21;/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1 |
| InChI Key | OINXIJJEOMGKPB-CYRSAHDMSA-M |
| MDL Number | MFCD00153898 |
| Molecular Formula | C14H17NNaO8 |
| Molecular Weight | 350.2765 |
| SMILES | O([C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(NC(C)=O)C=C2.[Na] |
| Synonyms | Acetaminophen Glucuronide Sodium Salt,
120595-80-4,
4-Acetamidophenyl beta-D-glucuronide, sodium salt,
p-Acetamidophenyl |A-D-glucuronide sodium salt,
OR5850T,
Paracetamol Glucuronide Sodium Salt,
ZX-AT022173,
MFCD00153898,
AKOS015961479,
AB04124,
4-Acetamidophenyl b-D-glucuronide sodium,
p-Acetamidophenyl -D-glucuronide sodium salt,
4-Acetamidophenyl b-D-glucuronide sodium salt,
4-Acetamidophenyl |A-D-Glucuronide Sodium Salt,
W-200945,
p-Acetamidophenyl beta-D-glucuronide sodium salt, analytical reference material,
Paracetamol glucuronide,
Acetaminophen glucuronide,
p-Acetamidophenyl beta-D-glucuronide sodium salt,
|
| Complexity | 443 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 349.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 349.271g/mol |
| Monoisotopic Mass | 349.077g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 148A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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