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(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c1

InChI

InChI=1S/C16H18N6O2/c1-23-11-3-4-13(24-2)9(5-11)7-19-10-6-12-14(17)21-16(18)22-15(12)20-8-10/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)

InChIKey CVKTUICDKSUYDI-UHFFFAOYSA-N

Molecular Weight

326.36