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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL302117
CHEMBL302117
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H17N5O5

Additional synonyms for CHEMBL302117 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)\N=C(/N)\NCC1OC(O)[C@H](O)C(O)C1O
Standard InChI InChI=1S/C8H17N5O5/c9-7(10)13-8(11)12-1-2-3(14)4(15)5(16)6(1 ...
Download InChI
Standard InChI Key LWXCWGRSUNDHRX-ZZRYAAOLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL302117

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
263.3 263.123 -3.1 4 190.43 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 8 1 10 10 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.12 12.52 -2.98 -4.98 0 18 0.19

Structural Alerts

There are 6 structural alerts for CHEMBL302117. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LWXCWGRSUNDHRX-ZZRYAAOLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL302117



PubChem 44306676

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