DBCO-PEG4-Biotin , CAS No.1255942-07-4

CAS: 1255942-07-4 Cat. No.: D338359 분자식: C₃₉H₅₁N₅O₈S 분자량: 749.92

Synonyms

Dibenzocyclooctyne-PEG4-biotin conjugate, for Copper-free Click Chemistry | DTXSID601099282 | (3aS,4S,6aR)-N-[19-(11,12-Didehydrodibenz[b,f]azocin-5(6H)-yl)-15,19-dioxo-3,6,9,12-tetraoxa-16-azanonadec-1-yl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-penta

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

개요

Product Application：

①activity-based protein profiling；

②detection of newly synthesized proteins；

③immobilization of azide-labeled biomolecules.

Specifications

동의어

Dibenzocyclooctyne-PEG4-biotin conjugate, for Copper-free Click Chemistry | DTXSID601099282 | (3aS,4S,6aR)-N-[19-(11,12-Didehydrodibenz[b,f]azocin-5(6H)-yl)-15,19-dioxo-3,6,9,12-tetraoxa-16-azanonadec-1-yl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-penta

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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이름과 식별자

Pubchem Sid

504772664

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772664

정식 스마일

C1C2C(C(S1)CCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53)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-[[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-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

InChIKey

LNHSQAOQVNHUGL-QRBHCBQLSA-N

INCHI

1S/C39H51N5O8S/c45-35(12-6-5-11-34-38-32(28-53-34)42-39(48)43-38)41-18-20-50-22-24-52-26-25-51-23-21-49-19-16-36(46)40-17-15-37(47)44-27-31-9-2-1-7-29(31)13-14-30-8-3-4-10-33(30)44/h1-4,7-10,32,34,38H,5-6,11-12,15-28H2,(H,40,46)(H,41,45)(H2,42,43,48)/t32-,34-,38-/m0/s1

이성체 SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53)NC(=O)N2

분자량

749.92

Reaxy-Rn

22448221

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22448221&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Beta amino acids and derivatives Thienoimidazolidines Benzenoids Imidazolidinones N-acyl amines Thiophenes Thiolanes Tertiary carboxylic acid amides Ureas Secondary carboxylic acid amides Azacyclic compounds Dialkylthioethers Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Beta amino acid or derivatives - Thienoimidazolidine - Fatty amide - Imidazolidinone - Fatty acyl - N-acyl-amine - Benzenoid - Imidazolidine - Tertiary carboxylic acid amide - Thiophene - Thiolane - Carboxamide group - Secondary carboxylic acid amide - Urea - Dialkylthioether - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Thioether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• 감도: Heat sensitive；Moisture sensitive
• 분자량: 749.900 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 23
• Exact Mass: 749.346 Da
• Monoisotopic Mass: 749.346 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1240.000
• 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