2'-Arafluorozebularine - ≥97% , CAS No.136675-88-2

CAS: 136675-88-2 Cat. No.: A1011059 PubChem CID: 126231

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)F
• IUPAC Name: 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• InChIKey: WQIKHPATWLOZFO-ULAWRXDQSA-N
• INCHI: 1S/C9H11FN2O4/c10-6-7(14)5(4-13)16-8(6)12-3-1-2-11-9(12)15/h1-3,5-8,13-14H,4H2/t5-,6+,7-,8-/m1/s1
• Isomeric SMILES: C1=CN(C(=O)N=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F
• Alternate CAS: 136675-88-2
• PubChem CID: 126231
• MeSH Entry Terms: 1-(2'-deoxy-2'-fluoro-beta-D-arabinofuranosyl)pyrimidin-2-(1H)-one;2'-arafluorozebularine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleosides
      • Subclass Pyrimidine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Pyrimidones Hydropyrimidines Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Fluorohydrins Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Pyrimidone - Hydropyrimidine - Pyrimidine - Tetrahydrofuran - Heteroaromatic compound - Fluorohydrin - Halohydrin - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
• 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: 230.190 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 230.07 Da
• Monoisotopic Mass: 230.07 Da
• Topological Polar Surface Area: 82.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 346.000
• 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