Showing metabocard for Endalin (BMDB0096142)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:53 UTC
Update Date2020-04-22 18:56:19 UTC
BMDB IDBMDB0096142
Secondary Accession Numbers
  • BMDB96142
Metabolite Identification
Common NameEndalin
DescriptionEndalin, also known as endoxin, belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review a small amount of articles have been published on Endalin.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Digoxin-like immunoreactive substanceMeSH
Ouabain-like factorMeSH
Digitalis-like factorsMeSH
Digoxin-immunoreactive factorsMeSH
Digoxin-like immunoreactive factorMeSH
Endogenous digoxin-like factorMeSH
Digoxin-like factorsMeSH
Endogenous digitalis-like factorMeSH
EndoxinMeSH
Ouabain-like natriuretic factorMeSH
EndalinMeSH
Chemical FormulaC9H12FN3O3
Average Molecular Weight229.2083
Monoisotopic Molecular Weight229.08626947
IUPAC Name5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol
Traditional Name5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-ol
CAS Registry NumberNot Available
SMILES
OCC1CCC(O1)N1C=C(F)C(=N)N=C1O
InChI Identifier
InChI=1S/C9H12FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)
InChI KeyQBEIABZPRBJOFU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleosides
Sub ClassPyrimidine 2',3'-dideoxyribonucleosides
Direct ParentPyrimidine 2',3'-dideoxyribonucleosides
Alternative Parents
Substituents
  • Pyrimidine 2',3'-dideoxyribonucleoside
  • Aminopyrimidine
  • Halopyrimidine
  • Pyrimidone
  • Aryl fluoride
  • Aryl halide
  • Hydropyrimidine
  • Pyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.56ALOGPS
logP-0.011ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)5.59ChemAxon
pKa (Strongest Basic)0.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.86 m³·mol⁻¹ChemAxon
Polarizability21.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0249117
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111676
KNApSAcK IDNot Available
Chemspider ID315524
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound355450
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available