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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL608081
CHEMBL608081
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H17N6O12PS

Additional synonyms for CHEMBL608081 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1[C@H](COP(=O)(O)O)OC([C@H]1O)n2cnc3c(O)nc(SCc4cc(cc(c ...
Download SMILES
Standard InChI InChI=1S/C17H17N6O12PS/c24-12-10(4-34-36(31,32)33)35-16(13(1 ...
Download InChI
Standard InChI Key WJJMEFLJFLSIIC-MSOSYJBYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL608081

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
560.4 560.0363 0.99 9 307.02 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 5 2 18 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.51 4.65 -3.06 -8.31 3 37 0.08

Structural Alerts

There are 12 structural alerts for CHEMBL608081. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WJJMEFLJFLSIIC-MSOSYJBYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL608081



BindingDB 50405121
PubChem 46876464

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