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Coenzyme A

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Identification
Molecular formula
C21H36N7O16P3S
CAS number
85-61-0
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-hydroxy-2-methyl-propanethioate
State
State
Coenzyme A is typically a solid at room temperature.
Melting point (Celsius)
196.00
Melting point (Kelvin)
469.15
Boiling point (Celsius)
800.00
Boiling point (Kelvin)
1 073.15
General information
Molecular weight
767.53g/mol
Molar mass
767.5310g/mol
Density
1.3434g/cm3
Appearence

Coenzyme A is typically found as a white or off-white crystalline powder. It may appear as a clear, colorless, or slightly opaque solution when dissolved in aqueous solvents.

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-hydroxy-2-methyl-propanethioate

The solubility of the compound 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-hydroxy-2-methyl-propanethioate (C21H36N7O16P3S) is complex due to its intricate molecular structure. Here are some important considerations regarding its solubility:

  • Hydrophilicity: The presence of multiple hydroxyl groups (–OH) and phosphate groups (–PO42−) contributes to its potential hydrophilicity, allowing it to dissolve in aqueous solutions.
  • Hydrophobic Interactions: However, the hydrophobic nature of certain regions, such as those derived from the tetrahydrofuran moiety, may hinder solubility in polar solvents.
  • pH Dependence: The solubility can also be influenced by the pH of the solution. In acidic conditions, protonation of amino groups may enhance solubility, while in basic conditions, deprotonation could lead to increased solubility due to ionization.
  • Solvent Effects: Solubility is also highly dependent on the choice of solvent. The compound is likely to exhibit varying degrees of solubility in organic solvents versus aqueous mediums.

In summary, this compound might demonstrate significant solubility in polar solvents, particularly in buffered solutions, due to its intricate balance of hydrophilic and hydrophobic functionalities. Its solubility properties must be evaluated comprehensively to understand its behavior in different chemical environments.

Interesting facts

Exploring the Compound: 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-hydroxy-2-methyl-propanethioate

This intriguing compound, with its complex structure, is an excellent representation of the intricate world of organic and medicinal chemistry. Here are some fascinating insights:

  • **Unique Composition**: This compound features a variety of functional groups, including amino, hydroxy, and phosphono, which can significantly influence its biological activity and solubility.
  • **Potential Applications**: Given its structure, scientists are particularly interested in its potential as a therapeutic agent, possibly in treating diseases related to nucleic acid metabolism.
  • **Synthetic Challenges**: The synthesis of compounds with such detailed and elaborate structures often presents significant challenges in terms of yield and purity, making the development of novel synthetic routes a critical area of research.
  • **Structure-Activity Relationship (SAR)**: Understanding how structural modifications affect biological activity is crucial for optimizing the compound for medicinal use, which is an essential part of drug design.
  • **Amino-Purine Connection**: The presence of the aminopurine moiety hints at activity related to nucleic acids, possibly impacting DNA or RNA processes, making this compound of interest in both cancer research and the study of genetic disorders.

As researchers delve deeper, the exploration of this compound could unlock new pathways for innovative drug development and reveal uncharted territories in chemical biology. The complexity of its design offers insight into the beauty and challenge of molecular chemistry.

Synonyms
3-Hydroxyisobutyryl-CoA
3-hydroxy-isobutyryl-CoA
3-hydroxy-isobutyryl-coenzyme A
3-hydroxyisobutyryl-Coenzyme A
SCHEMBL17772881
3-Hydroxy-2-methylpropanoyl-Coenzyme A
3-Hydroxy-2-methylpropionyl-Coenzyme A