(S)-M8-SPy
Grundinformationen
- CAS
1192364-56-9- Standard-SMILES
C[C@H]1CN([C@@H](C)C(=O)O)[C@@H](C)CN([C@@H](C)C(=O)NCCSSc2ccccn2)[C@@H](C)CN([C@@H](C)C(=O)O)[C@@H](C)CN1[C@@H](C)C(=O)O- InChIKey
BVEXZTXAUQXVNC-CAQMSIDYSA-N- Summenformel
- C31H52N6O7S2
- Durchschnittliche Molmasse
- 684,9 g/mol
- Monoisotopische Masse
- 684,33389037
Namen und Bezeichner
- Bevorzugter Name
- (S)-M8-SPy
- IUPAC
- (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
- Englischer Name
- (S)-M8-SPy
- Summenformel
- C31H52N6O7S2
- Molmasse
- 684.91
Namen und Synonyme
(S)-M8-SPy1192364-56-9DTXSID30858152(2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid(2S,2'S,2''S)-2,2',2''-{(2S,5S,8S,11S)-2,5,8,11-Tetramethyl-10-[(2S)-1-oxo-1-({2-[(pyridin-2-yl)disulfanyl]ethyl}amino)propan-2-yl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}tripropanoic acid(α1S,α4S,α7S,2S,5S,8S,11S)-α1,α4,α7,2,5,8,11-HeptaMethyl-10-[(1S)-1-Methyl-2-oxo-2-[[2-(2-pyridinyldithio)ethyl]aMino]ethyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, a1,a4,a7,2,5,8,11-heptamethyl-10-[(1S)-1-methyl-2-oxo-2-[[2-(2-pyridinyldithio)ethyl]amino]ethyl]-,(a1S,a4S,a7S,2S,5S,8S,11S)-1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, α1,α4,α7,2,5,8,11-heptamethyl-10-[(1S)-1-methyl-2-oxo-2-[[2-(2-pyridinyldithio)ethyl]amino]ethyl]-, (α1S,α4S,α7S,2S,5S,8S,11S)-
Datenbank-Bezeichner
- CAS
1192364-56-9
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -3,7
- Polarare Oberfläche (TPSA)
- 217 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 13
- Schwere Atome
- 46
- Formalladung
- 0
- Komplexität
- 1.010
Physikochemische Eigenschaften
- Siedepunkt
- 854.118 · 854.118±65.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.29 · 1.290±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- Löslichkeit
- Water (Slightly)
- Aggregatzustand
- Low-Melting Solid
- pka
- 1.976 · 1.976±0.10(predicted)
- Farbe
- Off-White to Pale Yellow
- Stabilität
- Hygroscopic
Chemie und Industrie
Anwendungen
Verwenden(S)-M8-SPy is a new lanthanide chelating tag (M8) for paramagnetic labeling of biomols. is presented, which is based on an eight-fold, stereoselectively methyl-substituted DOTA that can be covalently linked to the host molecule by a single disulfide bond. The steric overcrowding of the DOTA scaffold leads to an extremely rigid, kinetically and chemically inert lanthanide chelator. Due to its exceptionally high stability and lanthanide affinity M8 can be used under extreme chemical or physical conditions, such as those applied for protein denaturation, or when it is undesirable that buffer or protein react with excess lanthanide ions.
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