ACD/Tautomers
Tautomers in the Literature and Databases
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Chemical structures are often drawn as one tautomeric form, and other existing forms are simply ignored. Unfortunately, you can never be sure that a particular compound will be drawn the same way by another chemist. Therefore, the consideration of possible tautomeric forms is very important for structure search, data prediction, and interpretation.
All of the structures below have been taken from respected publications. Many have incorrect or ambiguous assignment of tautomeric forms under the experimental conditions described. With ACD/Tautomers, you no longer run the risk of overlooking a common tautomeric form for the compound you are trying to publish, interpret observed data for, or run ACD/Labs predictions (such as pKa) on.
Questionable Structures from Various Publications
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Thioguanine (antineoplastic)
12 possible forms
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6-Mercaptopurine (antineoplastic)
6 possible forms
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Allopurinol (antiurolithic)
6 possible forms
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Leucopterin
>10 possible forms
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Chlorzoxazone (skeletal muscle relaxant)
2 possible forms
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Pemoline
(CNS stimulant)
3 possible forms
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Citrazinic
acid
2
possible forms
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Methisazone
(antiviral)
2 possible forms
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Guanoxabenz (antihypertensive)
3 possible forms
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Mitoguazone (antineoplastic)
>10 possible forms
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Tenoxicam
(anti-inflammatory, analgesic)
4 possible forms
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Anthralin
(antipsoriatic)
2
possible forms
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