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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL402439
CHEMBL402439
Compound Name XANTHOSINE
ChEMBL Synonyms Xanthosine
Max Phase 0
Trade Names
Molecular Formula C10H12N4O6

Additional synonyms for CHEMBL402439 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(O)nc(O)nc23
Standard InChI InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14) ...
Download InChI
Standard InChI Key UBORTCNDUKBEOP-UUOKFMHZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL402439

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
284.2 284.0757 -1.1 2 153.97 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.24 3.03 -1.77 -5.27 2 20 0.46

Structural Alerts

There are no structural alerts for CHEMBL402439

Compound Cross References

ChemSpider ChemSpider:UBORTCNDUKBEOP-UUOKFMHZSA-N
Wikipedia Xanthosine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL402439



Brenda 112872 1222
ChEBI 18107
eMolecules 30157342
FDA SRS BM66HT53C3
Human Metabolome Database HMDB0000299
IBM Patent System 08DA23A5831AB71B8301A67170C69979
KEGG Ligand C01762
Mcule MCULE-2792950872
Metabolights MTBLC18107
MolPort MolPort-000-845-056 MolPort-002-535-998
Nikkaji J9.367J
PDBe 4UO
PubChem 64959
PubChem: Thomson Pharma 17435634 24419762 15222379 14873129
Recon xtsn
Rhea 18107
SureChEMBL SCHEMBL133792
ZINC ZINC000001561970

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