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DOTA-(t-Butyl)3-PEG5-azide
| Catalog Number | R14-0146 |
| Category | Azides |
| Molecular Formula | C40H76N8O12 |
| Molecular Weight | 861.1 |
* Please be kindly noted products are not for therapeutic use. We do not sell to patients.
Product Introduction
DOTA-(t-Butyl)3-PEG5-azide contains DOTA-(t-butyl) and azide moieties. The DOTA-(t-Butyl) is Soluble in DMF and DCM. The t-Butyl groups can be removed under acidic conditions to produce free carboxylic acid. The azide group is commonly used in copper-catalyzed Click Chemistry reactions with alkynes, DBCO and BCN. The PEG chain increases the water solubility of compounds in aqueous media.
Chemical Information
Product Specification
Application
Computed Properties
Chemical Information
| Purity | 95% |
| IUPAC Name | tert-butyl 2-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate |
| SMILES | CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCOCCOCCOCCOCCOCCN=[N+]=[N-] |
| InChI | InChI=1S/C40H76N8O12/c1-38(2,3)58-35(50)31-46-14-12-45(30-34(49)42-10-20-53-22-24-55-26-28-57-29-27-56-25-23-54-21-11-43-44-41)13-15-47(32-36(51)59-39(4,5)6)17-19-48(18-16-46)33-37(52)60-40(7,8)9/h10-33H2,1-9H3,(H,42,49) |
| InChIKey | ZAFZQMAHXFLVMX-UHFFFAOYSA-N |
Product Specification
| Storage | -20 °C |
Application
DOTA-(t-Butyl)3-PEG5-azide is a DOTA-based, azide-functionalized chelator conjugate designed for copper-free click chemistry workflows, enabling robust attachment of targeting ligands, biomolecule handles, and imaging moieties to DOTA-containing platforms. The structure combines a macrocyclic DOTA core for radiometal coordination with a PEG5 spacer that improves aqueous compatibility and conjugation flexibility, while the tert-butyl-protected functionality supports stable chelator presentation during labeling and downstream assembly. This reagent is commonly used in molecular imaging probe development, radiochemistry reagent building, and modular conjugation strategies where a defined azide handle is required for efficient bioconjugation to complementary click partners.
1. Radiolabeling Probe Building
DOTA-(t-Butyl)3-PEG5-azide is widely used as a modular precursor for constructing radiolabeled molecular imaging probes and related research reagents, where the DOTA macrocycle provides a chelation site for radiometals and the azide enables subsequent conjugation to probe vectors. Teams in radiochemistry and chemical biology typically incorporate this reagent early in workflow design to create a stable, water-compatible DOTA-bearing scaffold that can be appended to peptides, proteins, or other affinity components using orthogonal click handles. The PEG5 spacer supports solubility and helps reduce steric constraints during conjugation, which is valuable when assembling multicomponent imaging constructs such as chelator–linker–target architectures.
2. Biomolecule Conjugation Handles
DOTA-(t-Butyl)3-PEG5-azide serves as a practical azide handle for bioconjugation platforms that require controlled attachment of DOTA-containing chelators to biomolecules and biomolecule-derived materials. Researchers use the azide functionality to couple DOTA scaffolds to complementary cyclooctyne or strained-alkyne click partners, enabling modular assembly of bioconjugates for assay development, imaging reagent optimization, and mechanistic studies that rely on defined conjugation stoichiometry. The PEG5 tether helps maintain conjugate solubility and reduces nonspecific aggregation during buffer-based handling, supporting reproducible downstream workflows in chemical biology laboratories.
3. Molecular Imaging Reagent Platforms
DOTA-(t-Butyl)3-PEG5-azide is applied in the development of modular imaging reagent platforms where a chelator-bearing component must be readily integrated with diverse targeting chemistries. By providing a consistent DOTA core and a flexible PEG5 spacer, this reagent supports the rapid generation of probe libraries that differ in targeting ligands or reporter modules while keeping the chelation element constant. Imaging-focused research groups often select azide-functional DOTA conjugates to streamline probe synthesis, enabling systematic variation of conjugation partners and linkers without redesigning the chelator component. The result is a convenient building block for constructing DOTA-based imaging constructs used in preclinical research settings and imaging method development.
4. Diagnostic and Assay Tooling
DOTA-(t-Butyl)3-PEG5-azide is also used to create DOTA-containing assay tools and diagnostic reagent building blocks for research applications that benefit from radiometal coordination and modular conjugation. In biochemical assay development, the azide handle allows incorporation of DOTA scaffolds into assay reagents that require stable metal chelation and later attachment to affinity reagents or surface-binding components via click-compatible partners. Chemical biology and biomaterials teams leverage the PEG5-supported aqueous behavior to facilitate handling in assay buffers and to support reproducible conjugate assembly for binding studies, tracer preparation, and imaging-compatible readouts in laboratory workflows.
Computed Properties
| XLogP3 | 2.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 18 |
| Rotatable Bond Count | 32 |
| Exact Mass | 860.55826989 g/mol |
| Monoisotopic Mass | 860.55826989 g/mol |
| Topological Polar Surface Area | 182Ų |
| Heavy Atom Count | 60 |
| Formal Charge | 0 |
| Complexity | 1220 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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