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

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

QUALITÀ & PUREZZA ≥97%

Storage

Room temperature

Specifiche

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

C1=CN(C(=O)N=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F

CAS alternativo

136675-88-2

PubChem CID

126231

Termini MeSH

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
    • Classe Pyrimidine nucleosides
      • Subclass Pyrimidine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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