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Phosphorylcholine conjugate of tenofovir alafenamide

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Identification
Molecular formula
C23H38N6O10P2S
CAS number
1471275-61-8
IUPAC name
[4-[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]ethylsulfanyl]-2-hydroxy-4-oxo-butyl]-trimethyl-ammonium
State
State

The compound is typically in solid form at room temperature, as it is stable and does not decompose under normal circumstances. It is usually stored in a dry environment to maintain its stability and prevent degradation.

Melting point (Celsius)
219.00
Melting point (Kelvin)
492.15
Boiling point (Celsius)
0.00
Boiling point (Kelvin)
0.00
General information
Molecular weight
634.62g/mol
Molar mass
634.6080g/mol
Density
2.2200g/cm3
Appearence

The phosphorylcholine conjugate of tenofovir alafenamide is typically described as a powder. In its pure form, it may range in color from white to off-white. As is common with organic compounds, it may also be odorless, depending on purity and environmental conditions.

Comment on solubility

Solubility of 4-[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]ethylsulfanyl]-2-hydroxy-4-oxo-butyl]-trimethyl-ammonium (C23H38N6O10P2S)

The solubility of the compound with the name 4-[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]ethylsulfanyl]-2-hydroxy-4-oxo-butyl]-trimethyl-ammonium is influenced by several key factors:

  • Polar nature: The presence of multiple phosphonic, hydroxyl, and ammonium groups suggests a high polarity, which typically enhances solubility in polar solvents such as water.
  • Hydrogen bonding: The capability of the molecule to engage in hydrogen bonding due to functional groups may further improve solubility in aqueous environments.
  • Size and complexity: With a large and complex structure, the overall solubility could be reduced when compared to smaller, less complex compounds. Yet, the numerous polar groups can compensate for this effect.

In summary, it is likely that this compound demonstrates moderate to high solubility in aqueous solutions, aligning with trends observed in similar polar compounds. Analyzing the specific molecular interactions can provide further insight into precise solubility behaviors in various solvents.

Interesting facts

Interesting Facts about 4-[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]ethylsulfanyl]-2-hydroxy-4-oxo-butyl]-trimethyl-ammonium

This compound is a complex and intriguing molecule with various functional groups that contribute to its potential biological activity. Here are some interesting facts about it:

  • Biological Significance: The presence of the Aminopurine moiety suggests that this compound may play a role in biological processes akin to nucleic acids, possibly indicating usefulness in genetic research or therapeutic applications.
  • Phosphorylation: The multiple phosphoryl groups present in the structure point to significant roles in cellular signaling pathways, as phosphates are critical in energy transfer and signaling in living organisms.
  • Structural Complexity: The compound showcases an intricate assembly of a tetrahydrofuran ring combined with various functional groups including sulfanyl and hydroxy, demonstrating a sophisticated level of chef-like molecular construction.
  • Potential Applications: Its extensive modifications hint at potential applications in drug development, particularly as a scaffold for designing new therapeutics.
  • Research Interest: Due to its unique structural attributes, this compound is likely to be of great interest in medicinal chemistry and pharmacology, which aim to explore new therapeutic avenues.

This compound serves as a reminder of the richness of organic chemistry and the endless possibilities in designing molecules that can interact with biological systems for therapeutic benefits. Its diverse functionalities make it a subject worthy of further investigation and exploration.