Pentoxifylline-4,4′,6,6′,6”-d5 | CAS 1185995-18-9

OVERVIEW

Pentoxifylline-4,4′,6,6′,6”-d5 | CAS 1185995-18-9 is a high-value, stable isotope-labeled derivative of pentoxifylline, a xanthine-based hemorheologic drug widely used to improve microcirculation and blood flow. By incorporating five deuterium atoms, this analogue maintains the fundamental structure, solubility, and physicochemical behavior of the native compound while providing a distinct mass shift essential for accurate and interference-free mass spectrometric quantification.

This deuterated standard is integral for modern bioanalytical laboratories, LC-MS/MS method developers, pharmaceutical research teams, and metabolism scientists who require robust internal standards with excellent stability and reproducibility. Its properties make it particularly valuable in regulated and non-regulated workflows alike, enhancing accuracy across pharmacokinetic, toxicology, and drug metabolism studies.

---

CHEMICAL INFORMATION

• Chemical Name: Pentoxifylline-4,4′,6,6′,6”-d5

• CAS Number: 1185995-18-9

• Molecular Formula: C13H13D5N5O3

• Molecular Weight: 284.35 g/mol

• Isotopic Enrichment: ≥ 98% deuterium at labeled sites

• Chemical Class: Xanthine derivative; stable isotope-labeled reference material

• The compound’s deuterium atoms are precisely placed to mimic native pentoxifylline as closely as possible, ensuring nearly identical chromatographic retention, extraction behavior, and ionization characteristics.

---

STRUCTURAL & ANALYTICAL PROPERTIES

Pentoxifylline-d5 mirrors the physicochemical and analytical performance of pentoxifylline, making it ideal for LC-MS/MS workflows. Key properties include:

• High solubility in methanol, acetonitrile, and similar organic solvents

• Stability under typical sample preparation and analytical conditions

• Retention times closely matching the non-labeled compound

• Predictable fragmentation aligned with the native drug’s MS/MS profile

• Low susceptibility to deuterium–hydrogen back-exchange

The +5 Da mass shift introduced by deuteration offers a clear mass window, minimizing the risk of overlap with endogenous components, matrix interferences, or structurally similar metabolites. This makes Pentoxifylline-d5 a dependable internal standard for sensitive quantitative assays.

---

APPLICATIONS  of  Pentoxifylline-4,4′,6,6′,6”-d5 | CAS 1185995-18-9

Bioanalytical Quantification (LC-MS/MS)

Pentoxifylline-4,4′,6,6′,6”-d5 is widely used as an internal standard during the development and validation of quantitative LC-MS/MS methods for pentoxifylline. Its advantages include:

• Accurate correction for ion suppression or enhancement

• Reduction of matrix-related analytical variability

• Reliable calibration curve construction

• Enhanced precision across multiple assay runs

Pharmacokinetic & Bioequivalence Studies

Pharmacokinetic evaluations require precise measurement of drug concentration over time. This deuterated analogue supports:

• Absolute and relative bioavailability studies

• Dose proportionality assessments

• Bioequivalence evaluations for generic product development

• Steady-state monitoring in clinical applications

Its stability and analytical fidelity help ensure consistent quantification across diverse biological matrices.

Drug Metabolism & Pathway Elucidation

Pentoxifylline undergoes complex hepatic metabolism involving multiple oxidized and demethylated metabolites. Pentoxifylline-d5 is essential for:

• Studying metabolic turnover

• Identifying primary and secondary metabolites

• Calculating metabolic stability

• Investigating enzymatic pathways, including CYP450-mediated reactions

Quality Control & Method Validation

In regulated environments, the use of a structurally matched stable isotope internal standard is required for method validation parameters such as:

• Selectivity

• Sensitivity

• Accuracy and precision

• Carryover assessment

• Short- and long-term stability studies

Pentoxifylline-d5 provides the necessary robustness for long-term analytical consistency.

---

ADVANTAGES OF USING DEUTERATED PENTOXIFYLLINE

• Highly reliable mass differentiation from native pentoxifylline

• Improved quantitation in complex biological matrices

• Enhanced method reproducibility in cross-laboratory settings

• Reduced impact of extraction variability and ion suppression

• Alignment with global regulatory expectations for LC-MS/MS assays

---

CONCLUSION

Pentoxifylline-4,4′,6,6′,6”-d5 (CAS 1185995-18-9) is an essential stable isotope-labeled internal standard for precise quantification of pentoxifylline in both research and regulated analytical environments. Its excellent chemical stability, predictable chromatographic performance, and distinct isotopic signature allow researchers to achieve highly accurate and reproducible LC-MS/MS measurements. Whether used in pharmacokinetic studies, metabolic profiling, or method validation, this deuterated analogue provides the level of analytical confidence required for modern pharmaceutical and bioanalytical workflows.

 

Learn more about,

Deuterated Polymers: A Cornerstone Guide to Synthesis, Applications, and Future Trends

Availability of All the Deuterated Chemicals at ResolveMass Laboratories Inc. 

ResolveMass Laboratories: Leading Deuterated Chemical Synthesis Company in the United States. 

Deuterated Internal Standards for LC-MS: Selection & Custom Synthesis 

How to Choose the Right Deuterated Labelled Chemical Synthesis Company in Canada 

How to Choose the Right Deuterium Labelled Compounds Supplier for Your Lab 

Deuterium-Labelled Compounds — Synthesis, Applications & Ordering 

Custom Synthesis of Deuterated Chemicals