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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL278009
CHEMBL278009
Compound Name PTERINE
ChEMBL Synonyms 4-Oxopterin | Pteridoxamine | 2-Amino-4-pteridone
Max Phase 0
Trade Names
Molecular Formula C6H5N5O

Additional synonyms for CHEMBL278009 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=Nc2nccnc2C(=O)N1
Standard InChI InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7 ...
Download InChI
Standard InChI Key HNXQXTQTPAJEJL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL278009

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
163.1 163.0494 -0.72 0 93.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.29 2 -1.22 -1.58 1 12 0.53

Structural Alerts

There are no structural alerts for CHEMBL278009

Compound Cross References

ChemSpider ChemSpider:HNXQXTQTPAJEJL-UHFFFAOYSA-N
Wikipedia Pterin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL278009



ACToR 2236-60-4
BindingDB 50125772
Brenda 21888 50343 50217 2032 5093 13265 94863 193451 21887
ChEBI 18265 37105 44992
eMolecules 531188 2581530
EPA CompTox Dashboard DTXSID40176894
FDA SRS 85MA24E1NH
Human Metabolome Database HMDB0000802
IBM Patent System 1064EE1C59FEAFC9DDEA22A46C124E66
KEGG Ligand C00715
Mcule MCULE-7456747930
MolPort MolPort-000-827-421 MolPort-001-684-161
Nikkaji J38.136E
NMRShiftDB 20025944
PDBe PE0
PubChem 73000
PubChem: Thomson Pharma 15120333 96065023
Rhea 18265
SureChEMBL SCHEMBL64320
ZINC ZINC000017819771

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