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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1098419
CHEMBL1098419
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H30ClN8O13P3

Additional synonyms for CHEMBL1098419 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N.N.N.N.CNc1nc(Cl)cc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O) ...
Download SMILES
Standard InChI InChI=1S/C12H18ClN4O13P3.4H3N/c1-14-11-8-5(2-7(13)16-11)17(4 ...
Download InChI
Standard InChI Key VVFUHJSSVPRLJU-VBWYGNJBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1098419

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
554.7 553.9772 -0.67 9 281.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 7 3 17 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.97 6.54 -.88 -6.56 2 33 0.15

Structural Alerts

There are 14 structural alerts for CHEMBL1098419. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VVFUHJSSVPRLJU-VBWYGNJBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1098419



PubChem 46222215
PubChem: Thomson Pharma 96076895

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