INTRODUCTION

SYNTHIA™ Retrosynthesis software Automatic Retrosynthetic Analyses allows you to input a target molecule, choose a set of conditions, and SYNTHIA™ will automatically plan full synthetic routes, going back to commercially available and published starting materials. These analyses are based on our proprietary algorithms, which explore, and rank reactions generated from an expert-coded database of chemistry rules.

The database of chemistry rules contains transformations that you would find in organic chemistry textbooks or in the literature. These rules have been hand-coded by PhD level chemists and can account for incompatible functional groups in your reaction or recognize functional groups that need to be protected.

This guide offers a step-by-step approach to setting up an Automatic Retrosynthetic analysis using the SYNTHIA™ Retrosynthesis software and explains how the results are presented. A preloaded example of an Automatic Retrosynthetic analysis is available in your account for your reference.

When you begin to use the software, we recommend that you experiment with the same molecule, so that you can see how changes in analysis settings affect your results.

The molecule used throughout this guide is sitagliptin, SMILES string:
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F