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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL993
CHEMBL993
Compound Name THYMINE
ChEMBL Synonyms Thymine
Max Phase 0
Trade Names
Molecular Formula C5H6N2O2

Additional synonyms for CHEMBL993 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CNC(=O)NC1=O
Standard InChI InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Standard InChI Key RWQNBRDOKXIBIV-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL993

Alternate Forms of Compound in ChEMBL


CHEMBL993

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
126.1 126.0429 -0.57 0 58.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.24 - -.62 -.64 0 9 0.46

Compound Cross References

ChemSpider ChemSpider:RWQNBRDOKXIBIV-UHFFFAOYSA-N
Wikipedia Thymine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL993



ACToR 3059-73-2 2792-47-4
BindingDB 50134397
ChEBI 17821
DrugBank DB03462
eMolecules 929924 532426
FDA SRS QR26YLT7LT
Guide to Pharmacology 4581
Human Metabolome Database HMDB00262
IBM Patent System F69739C5906B8EF02DF71A9941215CE8 8987087E3BA59C8BFBBC3AA03CDFFA04
KEGG Ligand C00178
Mcule MCULE-6356243926
MolPort MolPort-001-766-701 MolPort-016-728-797
Nikkaji J2.357D
NMRShiftDB 10016337
PDBe TDR
PubChem 1135
PubChem: Thomson Pharma 15119889 16556897 14867245
Recon thym
SureChEMBL SCHEMBL5235 SCHEMBL16356870
ZINC ZINC00157062

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/RWQNBRDOKXIBIV-UHFFFAOYSA-N spacer
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