2′,2′-Difluoro-2′-deoxyuridine 3′,5′-Dibenzoate - ≥98% , CAS No.143157-27-1

CAS: 143157-27-1 Cat. No.: D349459 Molecular Weight: 472.4 PubChem CID: 15673527

GRADE & PURITY ≥98%

Synonyms

3,5-Dibenzoate-2,2-difluorouridine

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

2,2-Difluoro-2-deoxyuridine 3',5'-Dibenzoate is a protected 2,2-Difluoro-2-deoxyuridine, a Gemcitabine metabolite.

Specifications

Synonyms

3, 5-Dibenzoate-2, 2-difluorouridine

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767927
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767927
• Canonical Smiles: C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)(F)F)OC(=O)C4=CC=CC=C4
• IUPAC Name: [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
• InChIKey: DBSVRWFIIMWGLT-HGHGUNKESA-N
• INCHI: 1S/C23H18F2N2O7/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)27-12-11-17(28)26-22(27)31/h1-12,16,18,21H,13H2,(H,26,28,31)/t16-,18-,21-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=O)NC3=O)(F)F)OC(=O)C4=CC=CC=C4
• PubChem CID: 15673527
• Molecular Weight: 472.4

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: Benzoic acid esters Benzoyl derivatives Pyrimidones Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Carboxylic acid esters Lactams Azacyclic compounds Oxacyclic compounds Organofluorides Organonitrogen compounds Organooxygen compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Oxolane - Carboxylic acid ester - Lactam - Urea - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - 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: 472.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 472.108 Da
• Monoisotopic Mass: 472.108 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 837.000
• 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