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Wednesday, August 22, 2007

Dapagliflozin: the molecular structure

An anonymous reader reported that the American Medical Association published the structure of dapagliflozin. Here are the details.



The full name is (2S,3R,4R,5S,6R)-2- [4-chloro-3-(4-ethoxybenzyl)phenyl]-6- (hydroxymethyl)tetrahydro-2H- pyran-3,4,5-triol and the PDF report the CAS number 461432-26-8, and InChI=1/C21H25ClO6/c1-2-27- 15-6-3-12(4-7-15)9- 14-10-13(5-8-16(14) 22)21-20(26)19(25)18 (24)17(11-23)28-21 /h3-8,10,17-21,23-26H, 2,9,11H2,1H3/t17?,18?,19?, 20?,21-/m0/s1.

I have added this information to Wikipedia, see the Dapagliflozin entry.

1 comment:

  1. Egon... posted on your earlier blog regarding the structure but am adding it here for completeness. The structure you added to Wikipedia lacks stereo in the InChi.

    Also, you've heard me keep promising Structure Deposition on ChemSpider. It's in beta testing right now (let me know if you want to try). The image at http://www.chemspider.com/docs/dapagliflozin.png shows the result of about 3 minutes work...I added the correct stereo etc.

    We are definitely getting closer to enabling scientists to expand the database as they see fit.

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