thymine   

GtoPdb Ligand ID: 4581

2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 65.72
Molecular weight 126.04
XLogP 0.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1c[nH]c(=O)[nH]c1=O
Isomeric SMILES Cc1c[nH]c(=O)[nH]c1=O
InChI InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChI Key RWQNBRDOKXIBIV-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Database Links
CAS Registry No. 65-71-4 (source: Scifinder)
ChEBI CHEBI:17821
ChEMBL Ligand CHEMBL993
GtoPdb PubChem SID 178101302
PubChem CID 1135
RCSB PDB Ligand TDR
Search Google for chemical match using the InChIKey RWQNBRDOKXIBIV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RWQNBRDOKXIBIV
Search UniChem for chemical match using the InChIKey RWQNBRDOKXIBIV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RWQNBRDOKXIBIV
Wikipedia Thymine