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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL412989
CHEMBL412989
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H26N2O16P2

Additional synonyms for CHEMBL412989 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H ...
Download SMILES
Standard InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20) ...
Download InChI
Standard InChI Key YSYKRGRSMLTJNL-URARBOGNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL412989

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
564.3 564.0758 -3.71 9 290.92 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 8 3 18 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.1 - -4.15 -8.65 0 36 0.13

Structural Alerts

There are 9 structural alerts for CHEMBL412989. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YSYKRGRSMLTJNL-URARBOGNSA-N
Wikipedia Thymidine_diphosphate_glucose

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL412989



ACToR 2196-62-5
Brenda 9374 3814 30432 176023 1766 47546 7290 91858 903
ChEBI 15700
DrugBank DB03751
EPA CompTox Dashboard DTXSID70332067
KEGG Ligand C00842
Metabolights MTBLC15700
Nikkaji J631.152K
PDBe DAU
PubChem 443210
PubChem: Thomson Pharma 16066588
SureChEMBL SCHEMBL1521109

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