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pKa theophylline

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Home -> Forums -> Support -> Library profiling: Structure based prediction & Chemical Terms -> pKa theophylline

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carls Joined: 21 Sep 2004 Posts: 43 Back to top	Post subject: pKa theophylline Posted: Thu Jan 18, 2007 1:24 am  I checked the predicted pKa value of theophylline using the online version of Marvin and received a value of 4.86. This value is muych higher than expected so checked the pKa of the tautomer and found the result more in line with expectation, pKa 1.66. I was under the immpression that Marvin accounted for tautomers when predicting pKa's. Any comments? Carl
Jozsi Joined: 25 May 2004 Posts: 296 ChemAxon personnel Back to top	Post subject: Posted: Thu Jan 18, 2007 8:55 am  Hi Carl, theophylline has two pKa values: aromatic 'N' pKa= 1.0 and aromatic 'NH' pKa=9.0. The pKa calculator does not generate the most significant tauotmeric form of the submitted molecule automatically. In many cases it is simpler if you find out the most stable tauotmeric form by yourself and submit this for the pKa calculator. On the other hand you can invoke the canonical tauotmeric form and submit this for the pKa calculator. For this purpose you can use the tautomer generator tool that can generate canonical tautomeric form. Jozsi
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