2D Structure
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2D chemical structural formula diagram.
3D Structure
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This 3D model represents a theoretically simulated conformation and is for reference only.
Check the
Simnotrelvir
product page for in-depth specifications, including solubility, stock solutions, MOA, and working concentrations.
Chemical Information
| IUPAC Name | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide | |
|---|---|---|
| CAS Number | 2920904-06-7 | |
| Molecular Formula |
C22H30F3N5O4S2 |
|
| Molecular Weight (MW) | 549.63 | |
| InChIKey | LQBRGTAIBBFUJJ-ZQDZILKHSA-N |
How to Prepare Stock Solution?
|
Concentration
Volume
Mass
|
|---|
Solubility
Batch:
All in vitro solubility values are batch-tested experimental data (non-literature values).
| Solvent | Solubility & Note |
|---|---|
| DMSO |
100 mg/mL
(181.94 mM)
(Moisture-contaminated DMSO may reduce solubility. Use fresh, anhydrous DMSO. The recommended stock concentration is 10 mM in DMSO.) |
| Ethanol | 100 mg/mL |
| Water | Insoluble |
Q: Why does a DMSO stock precipitate in media/saline?
A: It is caused by unheated aqueous media (supersaturation), local solvent shock, or incorrect mixing sequence.
How to fix it?
- Preheat media/saline to 37°C.
- Mix rapidly (pipette/vortex) upon addition.
- For complex mixes, always add the aqueous phase last.
- Re-dissolve minor precipitates with a 37°C water bath and sonication (≤30 min).
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Note: Technical data last updated: Sep 1, 2026.