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Capecitabine Monophosphate

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Identification
Molecular formula
C15H22N4O6P
CAS number
154361-50-9
IUPAC name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate
State
State

At room temperature, Capecitabine Monophosphate is in a solid state. It is typically used in its powdered form for various pharmaceutical applications.

Melting point (Celsius)
178.00
Melting point (Kelvin)
451.15
Boiling point (Celsius)
550.00
Boiling point (Kelvin)
823.15
General information
Molecular weight
386.36g/mol
Molar mass
386.3590g/mol
Density
1.5300g/cm3
Appearence

Capecitabine Monophosphate appears as a fine, white to off-white crystalline powder. It is known for its excellent solubility in water, contributing to its use in various applications including pharmaceutical formulations.

Comment on solubility

Solubility of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate (C15H22N4O6P)

The solubility of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate is a significant aspect to consider, given its complex structure. Solubility can be influenced by various factors, including:

  • Temperature: Higher temperatures often increase the solubility of substances in solvents.
  • Polarity: The presence of polar functional groups, such as hydroxyl (-OH) and phosphate (-PO₄), suggests the compound may have enhanced solubility in polar solvents like water.
  • pH of the solution: The ionization of specific functional groups can vary with pH, affecting solubility.
  • Presence of co-solvents: The addition of co-solvents might improve solubility by reducing interaction between solute molecules.

Due to the multiple hydroxyl and phosphate groups present in its structure, it is likely that this compound exhibits good solubility in aqueous environments. Additionally, the presence of the amino group may enhance solubility further. However, the overall solubility profile can only be accurately determined through empirical testing.

In summary:
The solubility of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate may be characterized by:

  • High solubility in polar solvents
  • Increased solubility with elevated temperature
  • pH-dependent solubility changes

Further research and experimental data would be essential for a comprehensive understanding of its solubility behavior.

Interesting facts

Interesting Facts about S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate

This compound, with its intricate structure, showcases the fascinating interplay of organic chemistry and biochemistry. Here are some compelling points to consider:

  • Complex Structure: The compound contains multiple functional groups, including phosphates, hydroxyls, and amino groups, which contribute to its unique properties and functionalities.
  • Biological Relevance: Given its connection to purine, a fundamental component of nucleic acids, this compound could play a role in cellular processes or signal transduction pathways.
  • Potential Applications: Due to its phosphono groups, this compound might exhibit antibacterial or antiviral properties, making it a potential candidate for drug development.
  • Synthesis Challenges: The synthesis of such a complex molecule requires advanced techniques in organic synthesis, emphasizing the importance of *designing efficient reaction pathways* to navigate through multiple steps.

As a reminder of the beauty of chemistry, *the intricacies of this compound highlight the elegance of molecular architecture.* Understanding how these different components interact at the molecular level can lead to revolutionary discoveries in medicine and biotechnology.

It is fascinating how a compound's structure can dictate its functions and applications, making every study into its properties a potentially groundbreaking experience for scientists and researchers alike.

Synonyms
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate
Coenzyme A, S-pentanoate
SCHEMBL4371489
DTXSID10863724
Valeryl-CoA; (Acyl-CoA); [M+H]+;
NS00125866
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-methylbutanethioate