NHS-Biotin , CAS No.85718-04-3

CAS: 85718-04-3 Cat. No.: N1328628 분자식: C₁₄H₁₉N₃O₅S 분자량: 341.38

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Specifications

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이름과 식별자

• 정식 스마일: C1CC(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
• InChIKey: YMXHPSHLTSZXKH-UHFFFAOYSA-N
• INCHI: 1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)
• 분자량: 341.38

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 Pyrrolidine-2-ones Dicarboximides Thiophenes Thiolanes Lactams Ureas Carboxylic acid salts Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Biotin - Thienoimidazolidine - Imidazolidinone - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Imidazolidine - Pyrrolidine - Thiolane - Thiophene - Urea - Carboxylic acid salt - Lactam - Carbonic acid derivative - Thioether - Azacycle - Dialkylthioether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic salt - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - 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: 341.380 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 341.105 Da
• Monoisotopic Mass: 341.105 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1