4-(Acetylamino)-2-(methylthio)phenyl β-D-glucopyranosiduronic acid

CAS Registry Number®

78180-86-6

CAS Name

4-(Acetylamino)-2-(methylthio)phenyl β-D-glucopyranosiduronic acid

Molecular Formula

C15H19NO8S

Molecular Mass

373.38

Cite this Page

4-(Acetylamino)-2-(methylthio)phenyl β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=78180-86-6 (retrieved 2024-12-05) (CAS RN: 78180-86-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C15H19NO8S/c1-6(17)16-7-3-4-8(9(5-7)25-2)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h3-5,10-13,15,18-20H,1-2H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

InChIKey

InChIKey=HMZJUIVYCLFXAK-DKBOKBLXSA-N

SMILES

O([C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C2=C(SC)C=C(NC(C)=O)C=C2

Canonical SMILES

O=C(O)C1OC(OC2=CC=C(C=C2SC)NC(=O)C)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, 4-(acetylamino)-2-(methylthio)phenyl
  • 4-(Acetylamino)-2-(methylthio)phenyl β-D-glucopyranosiduronic acid
  • 3-(Thiomethyl)acetaminophen glucuronide
  • 3-Thiomethylparacetamol glucuronide

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