(2R,3R,4R,5R)-2-[(benzoyloxy)methyl]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl benzoate , CAS No.863329-65-1

CAS: 863329-65-1 Cat. No.: R669758 Molecular Weight: 468.4 EC Number: 807-766-2 PubChem CID: 11784626

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 2.8

Names and Identifiers

• Canonical Smiles: C[C@@]1(F)[C@H](OC(=O)C2=CC=CC=C2)[C@@H](COC(=O)C2=CC=CC=C2)O[C@H]1N1C=CC(=O)NC1=O
• IUPAC Name: [(2R,3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
• InChIKey: OUDQYAYIRAUNLO-PDKZGUECSA-N
• INCHI: 1S/C24H21FN2O7/c1-24(25)19(34-21(30)16-10-6-3-7-11-16)17(14-32-20(29)15-8-4-2-5-9-15)33-22(24)27-13-12-18(28)26-23(27)31/h2-13,17,19,22H,14H2,1H3,(H,26,28,31)/t17-,19-,22-,24-/m1/s1
• Isomeric SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)F
• Alternate CAS: 863329-65-1
• PubChem CID: 11784626
• Molecular Weight: 468.4

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 Dicarboxylic acids and derivatives Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Carboxylic acid esters Lactams Azacyclic compounds Oxacyclic compounds Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen 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 - Dicarboxylic acid or derivatives - Hydropyrimidine - Benzenoid - Pyrimidine - Heteroaromatic compound - Oxolane - Vinylogous amide - Carboxylic acid ester - Lactam - Urea - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 468.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 468.133 Da
• Monoisotopic Mass: 468.133 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: 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