4'-Thio-fac , CAS No.184302-49-6

CAS: 184302-49-6 Cat. No.: T1225240 Formule: C₉H₁₂FN₃O₃S Poids moléculaire: 261.279

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Noms et identifiants

• Sourires canoniques: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](S2)CO)O)F
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
• InChIKey: NIDPJRZOVFIBQB-PXBUCIJWSA-N
• INCHI: 1S/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8-/m1/s1
• Poids moléculaire: 261.279

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Classe Nucleoside and nucleotide analogues
      • Subclass Thionucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: Nucleoside and nucleotide analogues
• Subclass: Thionucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Thionucleosides
• Alternative Parents: Aminopyrimidines and derivatives Pyrimidones Hydropyrimidines Imidolactams Thiolanes Heteroaromatic compounds Secondary alcohols Fluorohydrins Dialkylthioethers Azacyclic compounds Primary alcohols Hydrocarbon derivatives Primary amines Alkyl fluorides Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine thionucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Thiolane - Fluorohydrin - Halohydrin - Secondary alcohol - Organoheterocyclic compound - Azacycle - Dialkylthioether - Thioether - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Organic oxygen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thionucleosides. These are nucleoside analogues that contain a thiolane or a thietane that is 1,3-disubstituted with a hydroxyl group and pyrimidine or purine base, at the 1- and 3-position, respectively.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 261.279 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 261.058 Da
• Monoisotopic Mass: 261.058 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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