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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1204628
CHEMBL1204628
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H16N5O13P3S

Additional synonyms for CHEMBL1204628 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=S)(O)O)[C@ ...
Download SMILES
Standard InChI InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9 ...
Download InChI
Standard InChI Key XOFLBQFBSOEHOG-UUOKFMHZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1204628

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
539.3 538.9678 -2.22 8 282.03 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 8 3 18 9 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.97 2.42 -3.89 -10.06 2 32 0.16

Structural Alerts

There are 14 structural alerts for CHEMBL1204628. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XOFLBQFBSOEHOG-UUOKFMHZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1204628



ACToR 37589-80-3
Brenda 31492 153333 23783 32242 3473 107602 106234 44996 51125 6532 31823 106233 152888 155563 32899 30024
ChEBI 43000
DrugBank DB01864
eMolecules 29936666
IBM Patent System CEBAD64D99BFA48D3B7C6258A1BE748E C3535532880105BD6CB48F286B7287F4
KEGG Ligand C01806
Nikkaji J228.177E
PDBe GSP
PubChem 444121 37792
PubChem: Thomson Pharma 15432584
SureChEMBL SCHEMBL932313
ZINC ZINC000008217391

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