(3aR,4R,6S,6aS)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid CAS 1000980-72-2
| CAS No. | 1000980-72-2 |
| Molecular Formula | C20H19ClIN5O5 |
| Molecular Weight | 571.75 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
(3aR,4R,6S,6aS)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid (CAS 1000980-72-2) is a high-purity analytical reference standard with the molecular formula C20H19ClIN5O5 and a molecular weight of 571.75 g/mol.
The molecular framework of (3aR,4R,6S,6aS)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid (C20H19ClIN5O5) is characterized by a flavonoid core, an amide group, a hydroxyl group, an ether linkage, chlorine/iodine substitution. In reversed-phase chromatography, its retention is governed primarily by the protonation state of its nitrogen-containing groups, which provides a practical basis for HPLC-UV/DAD or LC-MS method development. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
Physical & Chemical Properties
| Molecular Formula | C20H19ClIN5O5 |
| Molecular Weight | 571.75 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 13.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1988 |
| Halogen Content | Cl/I-containing |
| Nitrogen Atoms | 5 |
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