1-(2,3-Dideoxy-2-fluoro-beta-D-threo-pentofuranosyl)cytosine , CAS No.119555-47-4

CAS: 119555-47-4 Cat. No.: D976368 PubChem CID: 64990

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(OC(C1F)N2C=CC(=NC2=O)N)CO
• IUPAC Name: 4-amino-1-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• InChIKey: LTDCCBLBAQXNKP-VMHSAVOQSA-N
• INCHI: 1S/C9H12FN3O3/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6-,8+/m0/s1
• Isómeros SMILES: C1[C@H](O[C@H]([C@H]1F)N2C=CC(=NC2=O)N)CO
• CAS alternativo: 119555-47-4
• PubChem CID: 64990
• Términos de entrada MeSH: 1-(2,3-dideoxy-2-fluoro-beta-D-threo-pentofuranosyl)cytosine;1-(2,3-dideoxy-2-fluoropentofuranosyl)cytosine;2'-F-dd-ara-C;2'-fluoro-2',3'-dideoxyarabinosylcytosine;2,3-DDFPC

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Clase Pyrimidine nucleosides
      • Subclass Pyrimidine 2',3'-dideoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Clase: Pyrimidine nucleosides
• Subclass: Pyrimidine 2',3'-dideoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2',3'-dideoxyribonucleosides
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Imidolactams Hydropyrimidines Tetrahydrofurans Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2',3'-dideoxyribonucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tetrahydrofuran - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Alkyl fluoride - Organic oxygen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Organic nitrogen compound - Amine - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.
• 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

Propiedades químicas y físicas

• Peso molecular: 229.210 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.086 Da
• Monoisotopic Mass: 229.086 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 358.000
• 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