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Tetrazine-Ph-PEG5-NHS ester

CAT: 0931-T17063-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T17063-01Size:1 mg
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CAS Number
1682653-80-0
Target
PROTAC Linker
Related Pathways
PROTAC
Purity
0.995
Bioactivity
Tetrazine-Ph-PEG5-NHS ester is a PEG-based PROTAC linker that can be used for the synthesis of PROTAC molecules with a tetrazine moiety, which allows click chemistry with molecules containing a TCO moiety.
Smiles
O=C(ON1C(=O)CCC1=O)CCOCCOCCOCCOCCOCCC(=O)NCC2=CC=C(C=C2)C=3N=NC=NN3
Molecular Formula
C27H36N6O10
Molecular Weight
604.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tetrazine-PEG5-NHS ester
CAS Number1682653-80-0
PubChem CID91757779
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC27H36N6O10
Molecular Weight604.6
XLogP-2.5
Topological Polar Surface Area190
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Heavy Atom Count43
Formal Charge0
Complexity823
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCC(=O)NCC2=CC=C(C=C2)C3=NN=CN=N3
InChI
InChI=1S/C27H36N6O10/c34-23(28-19-21-1-3-22(4-2-21)27-31-29-20-30-32-27)7-9-38-11-13-40-15-17-42-18-16-41-14-12-39-10-8-26(37)43-33-24(35)5-6-25(33)36/h1-4,20H,5-19H2,(H,28,34)
InChIKey
DUPHIQYIPUTDJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrazine-PEG5-NHS ester
CAS: 1682653-80-0
CID: 91757779
Formula: C27H36N6O10
MW: 604.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.6
XLogP3-2.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Exact Mass604.24929137
Monoisotopic Mass604.24929137
Topological Polar Surface Area190 Ų
Heavy Atom Count43
Formal Charge0
Complexity823
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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