2,5-Dichloro-3-(glutathionyl-S-yl)-1,4-benzoquinone
Basic information
- CAS
135608-87-6- Standard SMILES
N[C@@H](CCC(=O)N[C@@H](CSC1=C(Cl)C(=O)C=C(Cl)C1=O)C(=O)NCC(=O)O)C(=O)O- InChIKey
SIMWAUGDLUXWDC-YUMQZZPRSA-N- Molecular formula
- C16H17Cl2N3O8S
- Average molar mass
- 482.3 g/mol
- Monoisotopic mass
- 481.0113411
Overview
nephrotoxicity of this cpd is potentiated by ascorbic acid & AT-125; structure given in first source
Names & identifiers
- Preferred name
- 2,5-Dichloro-3-(glutathionyl-S-yl)-1,4-benzoquinone
- IUPAC
- (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- English name
- 2,5-dichloro-3-(glutathionyl-S-yl)-1,4-benzoquinone
- Molecular formula
- C16H17Cl2N3O8S
- Molecular weight
- 482.29
Names & synonyms
135608-87-62,5-Dgbq2,5-Dichloro-3-(glutathionyl-S-yl)-1,4-benzoquinoneRefChem:82786DTXSID60929086(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acidL-gamma-Glutamyl-S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadien-1-yl)-L-cysteinylglycine5-({(2R)-1-[(Carboxymethyl)imino]-3-[(2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl]-1-hydroxypropan-2-yl}imino)-5-hydroxy-L-norvaline5-({1-[(Carboxymethyl)imino]-3-[(2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl]-1-hydroxypropan-2-yl}imino)-5-hydroxynorvalineGlycine, N-(S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadien-1-yl)-N-L-gamma-glutamyl-L-cysteinyl)-Glycine, N-[S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadien-1-yl)-N-L-γ-glutamyl-L-cysteinyl]- (9CI)
Database identifiers
- CAS
135608-87-6- PubChem CID
- 164385
- DTXSID
DTXSID60929086
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 842
Physicochemical properties
- Boiling point
- 849.563 · 849.563±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.649 · 1.649±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.214 · 2.214±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…