(+)-Biotin-PEG₂-azide - ≥98% , CAS No.945633-30-7

CAS: 945633-30-7 Cat. No.: B122224 분자식: C₁₆H₂₈N₆SO₄ 분자량: 400.5

등급 & 순도 ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

Pubchem Sid

528752698

정식 스마일

C1C2C(C(S1)CCCCC(=O)NCCOCCOCCN=[N+]=[N-])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-azidoethoxy)ethoxy]ethyl]pentanamide

InChIKey

OVEZMVONEJMGLZ-YDHLFZDLSA-N

INCHI

1S/C16H28N6O4S/c17-22-19-6-8-26-10-9-25-7-5-18-14(23)4-2-1-3-13-15-12(11-27-13)20-16(24)21-15/h12-13,15H,1-11H2,(H,18,23)(H2,20,21,24)/t12-,13-,15-/m0/s1

이성체 SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCN=[N+]=[N-])NC(=O)N2

분자량

400.5

Reaxy-Rn

50740936

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50740936&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: Thienoimidazolidines Imidazolidinones N-acyl amines Thiophenes Thiolanes Azo compounds Azo imides Ureas Secondary carboxylic acid amides Azacyclic compounds Dialkylthioethers Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Thienoimidazolidine - Fatty amide - Fatty acyl - Imidazolidinone - N-acyl-amine - Imidazolidine - Thiophene - Thiolane - Azo compound - Azo imide - Carboxamide group - Urea - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Dialkylthioether - Thioether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Carbonyl group - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aliphatic 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

• 분자량: 400.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 400.189 Da
• Monoisotopic Mass: 400.189 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 531.000
• 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