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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL78
CHEMBL78
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H13N3O5

Additional synonyms for CHEMBL78 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O
Standard InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13 ...
Download InChI
Standard InChI Key UHDGCWIWMRVCDJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL78

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
243.2 243.0855 -2.56 2 130.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.48 4.26 -1.81 -1.81 1 17 0.45

Structural Alerts

There are no structural alerts for CHEMBL78

Compound Cross References

ChemSpider ChemSpider:UHDGCWIWMRVCDJ-UHFFFAOYSA-N
PubChem SID: 124879714 SID: 174006767 SID: 174007401 SID: 26747961 SID: 99355719

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL78



ACToR 65-46-3 7428-39-9
eMolecules 535636 27677844
IBM Patent System 47AB0072D8602F4920361FBE3B0059D9
LINCS LSM-45355
Mcule MCULE-1440805673
MolPort MolPort-001-785-900
NMRShiftDB 10016346
PubChem 596
SureChEMBL SCHEMBL149563

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