5-Fluorouridine 5'-triphosphate - ≥95% , CAS No.3828-96-4

CAS: 3828-96-4 Cat. No.: F1298425 Molecular Weight: 502.13 PubChem CID: 10255482

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=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]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• InChIKey: AREUQFTVCMGENT-UAKXSSHOSA-N
• INCHI: 1S/C9H14FN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
• Isomeric SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F
• PubChem CID: 10255482
• Molecular Weight: 502.13

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 triphosphates
• Alternative Parents: Pentose phosphates Glycosylamines Monosaccharide phosphates Halopyrimidines Pyrimidones Monoalkyl phosphates Aryl fluorides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Oxolanes Lactams 1,2-diols Secondary alcohols Ureas Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine ribonucleoside triphosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Pentose monosaccharide - Halopyrimidine - Pyrimidone - Monoalkyl phosphate - Alkyl phosphate - Aryl fluoride - Aryl halide - Pyrimidine - Hydropyrimidine - Phosphoric acid ester - Monosaccharide - Organic phosphoric acid derivative - Vinylogous amide - Heteroaromatic compound - Oxolane - Urea - Secondary alcohol - 1,2-diol - Lactam - Oxacycle - Organoheterocyclic compound - Azacycle - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside triphosphates. These are pyrimidine ribobucleotides with triphosphate group linked to the ribose moiety.
• 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: 502.130 g/mol
• XLogP3: -5.800
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 8
• Exact Mass: 501.959 Da
• Monoisotopic Mass: 501.959 Da
• Topological Polar Surface Area: 259.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 889.000
• 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