sodium (2S,3S,4S,5R,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase ID: 90062
• Molecular Formular: C14H16NNaO8
• Molecular Mass: 349.26851
• Monoisotopic Mass: 349.07736076
• SMILES: O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)[O-])O)O)O)Oc1ccc(cc1)NC(=O)C.[Na+]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O.[Na+]
• 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
• InChIKey: OINXIJJEOMGKPB-AKDYBRCWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,3S,4S,5R,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC Traditional name: sodium (2S,3S,4S,5R,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
• Synonyms: 4-Acetamidophenyl beta-D-glucuronide, sodium salt

Database IDs

• CAS Number: 120595-80-4
• PubChem SID: 162076917
• PubChem CID: 71299565

CALCULATED PROPERTIES

• Acid pKa: 3.16535
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.3501763
• LogD (pH = 7.4): -4.4917502
• Log P: -1.0404027
• Molar Refractivity: 85.7508 cm^3
• Polarizability: 29.422882 Å^3
• Polar Surface Area: 148.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Store at -20°C
• Storage Warning: Irritant