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Acetaminophen mercapturate

CAT: 0013-GTR19224717-02Size: 50 mgDry Ice: NoHazardous: No
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Description
Paracetamol Mercapturate is a key acetaminophen metabolite used as a biomarker in pharmacological and toxicological research. It is applied in both in vivo and in vitro studies to investigate drug metabolism, nephrotoxicity, and the mechanisms of analgesic and antihypertensive drug interactions.
CAS Number
52372-86-8
Field of Research
Metabolism Research
Smiles
S (C[C@H] (NC (C) =O) C (O) =O) C1=CC (NC (C) =O) =CC=C1O
Molecular Formula
C13H16N2O5S
Molecular Weight
312.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Acetaminophen mercapturate

S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is an organic sulfide, a member of acetamides, a member of phenols and a S-substituted N-acetyl-L-cysteine. It is functionally related to a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate.

CAS Number52372-86-8
PubChem CID83967
IUPAC Name(2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoic acid
Molecular FormulaC13H16N2O5S
Molecular Weight312.34
XLogP0.2
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count21
Formal Charge0
Complexity404
SMILES
CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1
InChIKey
DVPRQNKJGQEICH-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of Acetaminophen mercapturate
CAS: 52372-86-8
CID: 83967
Formula: C13H16N2O5S
MW: 312.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.34
XLogP30.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass312.07799279
Monoisotopic Mass312.07799279
Topological Polar Surface Area141 Ų
Heavy Atom Count21
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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