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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1236854
CHEMBL1236854
Compound Name XANTHOPTERIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H5N5O2

Additional synonyms for CHEMBL1236854 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NC(=O)C2=C(N1)N=CC(=O)N2
Standard InChI InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H, ...
Download InChI
Standard InChI Key VURKRJGMSKJIQX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1236854

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
179.1 179.0443 -1.41 0 117.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.34 4.36 -2.39 -2.4 2 13 0.46

Structural Alerts

There are no structural alerts for CHEMBL1236854

Compound Cross References

ChemSpider ChemSpider:VURKRJGMSKJIQX-UHFFFAOYSA-N
PubChem SID: 26749871

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1236854



ACToR 119-44-8
Brenda 163889 163877 7303
eMolecules 1938504 979652
EPA CompTox Dashboard DTXSID70152282
FDA SRS V66551EU1R
IBM Patent System 2C0EDF9C3D7B75055DF680DAFB52F815
Mcule MCULE-6993184848
MolPort MolPort-003-665-623
Nikkaji J18C
PDBe XTN
PubChem 8397
PubChem: Thomson Pharma 14772706
SureChEMBL SCHEMBL906219
ZINC ZINC000012660678

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