CID 91757780
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Basic information
- CAS
1807512-43-1- Standard SMILES
CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(=O)C1- InChIKey
PXKNJQBMPOUJER-WALFPXMSSA-N- Molecular formula
- C47H61N5O9S
- Average molar mass
- 872.1 g/mol
- Monoisotopic mass
- 871.41899971
Names & identifiers
- Preferred name
- CID 91757780
- IUPAC
- 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
- English name
- Dde Biotin-PEG4-DBCO
- Molecular formula
- C47H61N5O9S
- Molecular weight
- 872.09
Names & synonyms
CAS_1807512-43-1Dde Biotin-PEG4-DBCOrel-Dde Biotin-PEG4-DBCODde Biotin-PEG4-DBCO Dde
Database identifiers
- CAS
1807512-43-1- PubChem CID
- 91757780
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 24
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,620
Physicochemical properties
- Boiling point
- 1103.9 · 1103.9±65.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 13.9 · 13.90±0.40(Predicted)
- form
- Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
DescriptionDde Biotin-PEG4-DBCO is a cleavable biotin reagent that is reactive with azide moiety via copper-free Click Chemistry. Dde protecting group allows efficient release of captured biotinylated molecules from streptavidin under mild conditions with hydrazine.
UsesDde Biotin-PEG4-DBCO is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Dde Biotin-PEG4-DBCO is a click chemistry reagent, it contains a DBCO group that can undergo strain-promoted alkyne-azide cycloaddition (SPAAC) with molecules containing Azide groups.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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