5-Fluorouridine monophosphate - ≥97% , CAS No.796-66-7

CAS: 796-66-7 Cat. No.: F1306815 Molecular Weight: 342.17

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)F
• IUPAC Name: [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: RNBMPPYRHNWTMA-UAKXSSHOSA-N
• INCHI: 1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
• Molecular Weight: 342.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleotides
      • Subclass Pyrimidine ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleotides
• Subclass: Pyrimidine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine ribonucleoside monophosphates
• Alternative Parents: Pentose phosphates Glycosylamines Monosaccharide phosphates Halopyrimidines Pyrimidones Monoalkyl phosphates Aryl fluorides Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Lactams Secondary alcohols 1,2-diols Ureas Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Pentose monosaccharide - Halopyrimidine - Pyrimidone - Monoalkyl phosphate - Alkyl phosphate - Aryl fluoride - Pyrimidine - Aryl halide - Phosphoric acid ester - Hydropyrimidine - Monosaccharide - Organic phosphoric acid derivative - Vinylogous amide - Tetrahydrofuran - Heteroaromatic compound - Urea - Secondary alcohol - 1,2-diol - Lactam - Azacycle - Organoheterocyclic compound - Oxacycle - Organopnictogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
• External Descriptors: organofluorine compound - pyrimidine ribonucleoside 5'-monophosphate

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: 342.170 g/mol
• XLogP3: -3.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 342.026 Da
• Monoisotopic Mass: 342.026 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 563.000
• 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