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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

Structural Alerts

There are no structural alerts for CHEMBL302239

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

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 ZINC00391913

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