Biotin-PEG2-OH - ≥97% , CAS No.717119-80-7

CAS: 717119-80-7 Cat. No.: B665219 Molecular Weight: 331.43 PubChem CID: 87535469

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2C(C(S1)CCCCC(=O)NCCOCCO)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-hydroxyethoxy)ethyl]pentanamide
• InChIKey: MWHYGWKFNDLVJC-GVXVVHGQSA-N
• INCHI: 1S/C14H25N3O4S/c18-6-8-21-7-5-15-12(19)4-2-1-3-11-13-10(9-22-11)16-14(20)17-13/h10-11,13,18H,1-9H2,(H,15,19)(H2,16,17,20)/t10-,11-,13-/m0/s1
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCO)NC(=O)N2
• PubChem CID: 87535469
• Molecular Weight: 331.43

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 Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Thienoimidazolidine - Fatty amide - Imidazolidinone - Fatty acyl - N-acyl-amine - Imidazolidine - Thiophene - Thiolane - Carboxamide group - Urea - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Dialkylthioether - Thioether - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Alcohol - 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: 331.430 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 331.157 Da
• Monoisotopic Mass: 331.157 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 383.000
• 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