Raluridine - ≥99% , CAS No.119644-22-3

CAS: 119644-22-3 Cat. No.: R1064752 PubChem CID: 451480

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C(C(OC1N2C=C(C(=O)NC2=O)Cl)CO)F
• IUPAC Name: 5-chloro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• InChIKey: WKVDSZYIGHLONN-RRKCRQDMSA-N
• INCHI: 1S/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Cl)CO)F
• Alternate CAS: 119644-22-3
• PubChem CID: 451480
• MeSH Entry Terms: 3'-fluoro-2',3'-dideoxy-5-chlorouridine;5-chloro-2',3'-dideoxy-3'-fluorouridine;935U83;FddClUrd;raluridine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2',3'-dideoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2',3'-dideoxyribonucleosides
• Alternative Parents: Pyrimidones Halopyrimidines Aryl chlorides Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Ureas Lactams Azacyclic compounds Oxacyclic compounds Organofluorides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Alkyl fluorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2',3'-dideoxyribonucleoside - Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Vinylogous amide - Tetrahydrofuran - Heteroaromatic compound - Urea - Lactam - Azacycle - Organoheterocyclic compound - Oxacycle - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 264.640 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.031 Da
• Monoisotopic Mass: 264.031 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 389.000
• 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