GRADE & PURITY ≥95%

Synonyms

MFCD09264744 | 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(6-aminohexyl)pentanamide | H10053 | (3aS,4S,6aR)-N-(6-Aminohexyl)hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide | (N-biotinyl)hexamethylenediamine | DTXSID30455983 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

MFCD09264744 | 5-[(3aS, 4S, 6aR)-2-oxo-hexahydro-1H-thieno[3, 4-d]imidazol-4-yl]-N-(6-aminohexyl)pentanamide | H10053 | (3aS, 4S, 6aR)-N-(6-Aminohexyl)hexahydro-2-oxo-1H-thieno[3, 4-d]imidazole-4-pentanamide | (N-biotinyl)hexamethylenediamine | DTXSID30455983 |

Specifications & Purity

≥95%

Storage

Store at -20°C

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

• Pubchem Sid: 504766039
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766039
• Canonical Smiles: C1C2C(C(S1)CCCCC(=O)NCCCCCCN)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-(6-aminohexyl)pentanamide
• InChIKey: QWVNTBHBRBLRRJ-YDHLFZDLSA-N
• INCHI: 1S/C16H30N4O2S/c17-9-5-1-2-6-10-18-14(21)8-4-3-7-13-15-12(11-23-13)19-16(22)20-15/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCCN)NC(=O)N2
• Molecular Weight: 342.5
• Reaxy-Rn: 15633351
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15633351&ln=

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 Amino acids and derivatives Dialkylthioethers Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Thienoimidazolidine - Fatty amide - Fatty acyl - Imidazolidinone - N-acyl-amine - Imidazolidine - Thiophene - Thiolane - Amino acid or derivatives - Carboxamide group - Urea - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Dialkylthioether - Thioether - Primary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - 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: 342.500 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 342.209 Da
• Monoisotopic Mass: 342.209 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 394.000
• 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