Basic information
- CAS
64889-81-2- Standard SMILES
CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1- InChIKey
VFNAXGMNFCUWCI-RYUDHWBXSA-N- Molecular formula
- C18H24N4O8S
- Average molar mass
- 456.5 g/mol
- Monoisotopic mass
- 456.13148491
Overview
Acetaminophen glutathione conjugate is a glutathione derivative. It is functionally related to a paracetamol.
Names & identifiers
- Preferred name
- 3-(glutathion-S-yl)acetaminophen
- IUPAC
- (2S)-5-[[(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
- English name
- Glutathione-S-acetaminophen conjugate
- Molecular formula
- C18H24N4O8S
- Molecular weight
- 456.47
Names & synonyms
64889-81-23-(Glutathion-S-yl)acetaminophenAA-GlutathionAA-GshAcetaminophen glutathion3-Gsh-acetaminophen3-glutathionylacetaminophenT3YTW02XCU(2S)-5-[[(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acidGlycine, N-(S-(5-(acetylamino)-2-hydroxyphenyl)-N-L-gamma-glutamyl-L-cysteinyl)-(2S)-5-(((2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl)amino)-2-amino-5-oxopentanoic acidRefChem:92648
Show more names
3-GlutathionylacetaMinophen DisodiuM
Glutathione-S-acetaminophen conjugateacetaminophen glutathione conjugateAcetaminophen Glutathione Disodium SaltN5-((R)-3-((5-Acetamido-2-hydroxyphenyl)thio)-1-((carboxymethyl)amino)-1-oxopropan-2-yl)-L-glutamineAcetaminophen Impurity 37L-gamma-glutamyl-S-(5-acetamido-2-hydroxyphenyl)-L-cysteinylglycineUNII-T3YTW02XCUC18H24N4O8S
Properties
Computed structural properties
- XLogP
- -3.8
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 677
Physicochemical properties
- Melting point
- 218 · 218-220C (dec.)
- Boiling point
- 928.117 · 928.117±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.503 · 1.503±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Water (Slightly)
- form
- Solid
- pka
- 2.214 · 2.214±0.10(predicted)
- color
- Off-White to Brown
- FDA UNII
- 3 YTW02XCU · T3YTW02XCU
Chemistry & industry
Applications
UsesA metabolite of Acetaminophen.
Suppliers22 total
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
深圳菲斯生物科技有限公司0755-83725681-603
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
坛墨质检科技股份有限公司19850211281 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
开封明仁药业有限公司0371-65741762 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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