Biotin-PEG4-amide-Alkyne - ≥95% , CAS No.1006592-45-5

CAS: 1006592-45-5 Cat. No.: B597079 Molecular Weight: 528.66 PubChem CID: 101958089

GRADE & PURITY ≥95%

Synonyms

1-(5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)-N-(prop-2-yn-1-yl)-3,6,9,12-tetraoxapentadecan-15-amide | Biotin-PEG4-C1-alkyne | Biotin-Alkyne

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

Antibody Drug Conjugates(ADC), Drug Delivery, Surface Modification, PEGylation of Protein, Peptide & Oligo

Specifications

Synonyms

1-(5-((3aS, 4S, 6aR)-2-Oxohexahydro-1H-thieno[3, 4-d]imidazol-4-yl)pentanamido)-N-(prop-2-yn-1-yl)-3, 6, 9, 12-tetraoxapentadecan-15-amide | Biotin-PEG4-C1-alkyne | Biotin-Alkyne

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C#CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2
• IUPAC Name: 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-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• InChIKey: YJLJWRIKUZDUPV-JTAQYXEDSA-N
• INCHI: 1S/C24H40N4O7S/c1-2-8-25-22(30)7-10-32-12-14-34-16-17-35-15-13-33-11-9-26-21(29)6-4-3-5-20-23-19(18-36-20)27-24(31)28-23/h1,19-20,23H,3-18H2,(H,25,30)(H,26,29)(H2,27,28,31)/t19-,20-,23-/m0/s1
• Isomeric SMILES: C#CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
• PubChem CID: 101958089
• Molecular Weight: 528.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Thienoimidazolidines N-acyl amines Imidazolidinones Thiophenes Thiolanes Ureas Secondary carboxylic acid amides Dialkylthioethers Dialkyl ethers Azacyclic compounds Acetylides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Thienoimidazolidine - Fatty amide - Imidazolidinone - N-acyl-amine - Fatty acyl - Imidazolidine - Thiophene - Thiolane - Carboxamide group - Secondary carboxylic acid amide - Urea - Carboxylic acid derivative - Dialkyl ether - Ether - Acetylide - Azacycle - Dialkylthioether - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 528.700 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 21
• Exact Mass: 528.262 Da
• Monoisotopic Mass: 528.262 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 718.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Lin Lv, Li Chai, Jie Wang, Mengge Wang, Danhui Qin, Hui Song, Yue Fu, Chunyuan Zhao, Jihui Jia, Wei Zhao, Mutian Jia.  (2023)  Selenoprotein K enhances STING oligomerization to facilitate antiviral response.  PLoS Pathogens,  19  (4): (e1011314).  [PMID:37023217] [10.1371/journal.ppat.1011314]

2. Tong Li, Wang Jie, Ma Yunjin, Wang Chunying, Fu Yue, Li Qi, Gao Chengjiang, Song Hui, Qin Ying, Zhao Chunyuan, Zhao Wei.  (2025)  Viruses hijack FPN1 to disrupt iron withholding and suppress host defense.  Nature Communications,  16  (1): (1-14).  [PMID:40595467] [10.1038/s41467-025-60031-w]

3. Jia Mutian, Qin Danhui, Zhao Chunyuan, Chai Li, Yu Zhongxia, Wang Wenwen, Tong Li, Lv Lin, Wang Yuanyuan, Rehwinkel Jan, Yu Jinming, Zhao Wei.  (2020)  Redox homeostasis maintained by GPX4 facilitates STING activation.  NATURE IMMUNOLOGY,  21  (7): (727-735).  [PMID:32541831] [10.1038/s41590-020-0699-0]