Tetrazine-SS-Biotin
Basic information
- CAS
2123482-78-8- Standard SMILES
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCSSCCC(=O)NCc1ccc(-c2nncnn2)cc1- InChIKey
DNUZQOORFCMFKQ-IPJJNNNSSA-N- Molecular formula
- C24H32N8O3S3
- Average molar mass
- 576.8 g/mol
- Monoisotopic mass
- 576.17595043
Names & identifiers
- Preferred name
- Tetrazine-SS-Biotin
- IUPAC
- 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]disulfanyl]ethyl]pentanamide
- English name
- Tetrazine-SS-Biotin
- Molecular formula
- C24H32N8O3S3
- Molecular weight
- 576.76
Names & synonyms
Tetrazine-SS-Biotin2123482-78-8orb19876355-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[2-({[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl}carbamoyl)ethyl]disulfanyl}ethyl)pentanamideAKOS040743964DA-58453HY-136031CS-0119198G86809T188025-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]disulfanyl]ethyl]pentanamide1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-2-oxo-N-[2-[[3-oxo-3-[[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]propyl]dithio]ethyl]-, (3aS,4S,6aR)-
Database identifiers
- CAS
2123482-78-8- PubChem CID
- 146026210
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 227 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 15
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 768
Physicochemical properties
- Density
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- pka
- 13.9 · 13.90±0.40(Predicted)
- form
- Solid
- color
- Pale purple to light pink
Chemistry & industry
Applications
UsesTetrazine-SS-Biotin is a cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs)[1]. Tetrazine-SS-Biotin is a click chemistry reagent, it contains a Tetrazine group that can undergo an inverse electron demand Diels-Alder reaction (iEDDA) with molecules containing TCO groups.
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Compound notes
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