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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL302239
CHEMBL302239
Compound Name PURINE
ChEMBL Synonyms 9H-Purine
Max Phase 0
Trade Names
Molecular Formula C5H4N4

Additional synonyms for CHEMBL302239 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1nc2c[nH]cnc2n1
Standard InChI InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
Standard InChI Key KDCGOANMDULRCW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL302239

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
120.1 120.0436 -0.1 0 54.46 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.83 -1.91 -3.09 2 9 0.53

Structural Alerts

There are no structural alerts for CHEMBL302239

Compound Cross References

ChemSpider ChemSpider:KDCGOANMDULRCW-UHFFFAOYSA-N
Wikipedia Purine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL302239



ACToR 120-73-0
ChEBI 35588 35589 35586 17258
eMolecules 1972424 531192
EPA CompTox Dashboard DTXSID5074470
FDA SRS W60KTZ3IZY
Human Metabolome Database HMDB01366
IBM Patent System AA383871CF36D027511BDD7C07763413 3C8E7B06FA3948329951FF53B89A54E1 E14DAECBD9CB378779EA9DC8404D5D6F
KEGG Ligand C15587
Mcule MCULE-5098208325
MolPort MolPort-004-758-224 MolPort-003-698-496
Nikkaji J5.332E
NMRShiftDB 10016247
PubChem 1044
PubChem: Thomson Pharma 15388335 15119840
SureChEMBL SCHEMBL16858279 SCHEMBL3157
ZINC ZINC000000391913

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