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 COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC

InChI

InChI=1S/C17H20N6O3/c1-24-12-5-10(6-13(25-2)14(12)26-3)20-7-9-4-11-15(18)22-17(19)23-16(11)21-8-9/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)

InChIKey NBXFVGDELMEKSA-UHFFFAOYSA-N

Molecular Weight

356.39