Identifier Cleaner

Convert between SMILES, InChI, InChIKey, and compound names. Supports PubChem name resolution as a fallback when the input is a common drug name.

Example: aspirin → CC(=O)Oc1ccccc1C(=O)O

Free Research Context Use this tool freely, then open the research home or demo workspace when you want project context.

Research home Demo workspace

Canonical SMILES COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(OC)c1

InChI

InChI=1S/C17H20N6O2/c1-9-10(8-21-16-14(9)15(18)22-17(19)23-16)7-20-12-5-4-11(24-2)6-13(12)25-3/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)

InChIKey BLXKKGXDOHABAI-UHFFFAOYSA-N

Molecular Weight

340.39