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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1424
CHEMBL1424
Compound Name XANTHINE
ChEMBL Synonyms Xanthine
Max Phase 0
Trade Names
Molecular Formula C5H4N4O2

Additional synonyms for CHEMBL1424 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=O)c2nc[nH]c2N1
Standard InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8 ...
Download InChI
Standard InChI Key LRFVTYWOQMYALW-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL1424

Alternate Forms of Compound in ChEMBL


CHEMBL1424

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
152.1 152.0334 -1 0 86.88 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.6 1 -.73 -.77 1 11 0.45

Compound Cross References

ChemSpider ChemSpider:LRFVTYWOQMYALW-UHFFFAOYSA-N
PubChem SID: 26757757
Wikipedia Xanthine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1424



ACToR 16819-86-6
BindingDB 82009
ChEBI 17712 48517
DrugBank DB02134
eMolecules 670435 711812 533318 36366186
FDA SRS 1AVZ07U9S7
Guide to Pharmacology 4557
Human Metabolome Database HMDB00292
IBM Patent System C50464FC7A3FE382C2950AEA84FD2780
KEGG Ligand C00385
Mcule MCULE-6687728468
MolPort MolPort-003-984-175 MolPort-002-132-115 MolPort-001-608-721
Nikkaji J2.371J
NMRShiftDB 20191749
PDBe XAN
PubChem 1188
PubChem: Thomson Pharma 15946662 15120174 16275634 16142320
Recon xan
SureChEMBL SCHEMBL4965
ZINC ZINC13517187

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