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Paracetamol-cysteine TFA

CAT: 0931-T38206-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T38206-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1331891-93-0
Target
Others
Related Pathways
Others
Bioactivity
Paracetamol-cysteine TFA (APAP-Cys TFA) is a metabolite of Paracetamol, a biomarker of paracetamol metabolism.
Smiles
C(C(O)=O)(F)(F)F.S(C[C@@H](C(O)=O)N)C1=CC(NC(C)=O)=CC=C1O
Molecular Formula
C13H15F3N2O6S
Molecular Weight
384.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Cysteinylacetaminophen trifluoroacetic acid salt
CAS Number1331891-93-0
PubChem CID57350642
IUPAC Name(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC13H15F3N2O6S
Molecular Weight384.33
Topological Polar Surface Area175
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity397
SMILES
CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C11H14N2O4S.C2HF3O2/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17;3-2(4,5)1(6)7/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17);(H,6,7)/t8-;/m0./s1
InChIKey
PDZGEXMJHANKLR-QRPNPIFTSA-N
Chemical Structure
2D Structure
2D structure of 3-Cysteinylacetaminophen trifluoroacetic acid salt
CAS: 1331891-93-0
CID: 57350642
Formula: C13H15F3N2O6S
MW: 384.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.33
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass384.06029186
Monoisotopic Mass384.06029186
Topological Polar Surface Area175 Ų
Heavy Atom Count25
Formal Charge0
Complexity397
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-139093Paracetamol-cysteine
HY-139093A-01Paracetamol-cysteine (TFA)
GTR19190107-01Paracetamol-cysteine TFA
HY-W739619Paracetamol-cysteine-d5 (TFA)
581053Paracetamol
C04905-1mgParacetamol-C2H3
MP182735-01Paracetamol glucoside
MBS621869-01Paracetamol (Acetaminophen)
GTR19222987-01Paracetamol mercapturate
51-94Paracetamol Allergen

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