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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:19:13 UTC
Update Date2019-07-23 06:13:47 UTC
HMDB IDHMDB0033576
Secondary Accession Numbers
  • HMDB33576
Metabolite Identification
Common Name7-Azaindolizine
Description7-Azaindolizine, also known as 5-FUDR or FDUR, belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. 7-Azaindolizine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862427
Synonyms
ValueSource
2'-Deoxy-5'-fluoro-uridineHMDB
2'-Deoxy-5-fluoro-uridineHMDB
2'-Deoxy-5-fluorouridineHMDB
3a,6-DiazaindeneHMDB
5-Fluoro deoxy uridineHMDB
5-Fluoro-2'-deoxyuridineHMDB
5-FLUORODEOXYURIDINEHMDB
5-Fluorouracil 2'-deoxyribosideHMDB
5-Fluorouracil deoxyribosideHMDB
5-FUDRHMDB
DeoxyfluorouridineHMDB
FDURHMDB
FdurdHMDB
FloxuridinHMDB
FloxuridineHMDB
FUDRHMDB
Chemical FormulaC7H6N2
Average Molecular Weight118.1359
Monoisotopic Molecular Weight118.053098202
IUPAC Namepyrrolo[1,2-a]pyrazine
Traditional Namepyrrolo[1,2-a]pyrazine
CAS Registry Number274-45-3
SMILES
C1=CN2C=CN=CC2=C1
InChI Identifier
InChI=1S/C7H6N2/c1-2-7-6-8-3-5-9(7)4-1/h1-6H
InChI KeyQSLLFYVBWXWUQT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrazines
Sub ClassNot Available
Direct ParentPyrrolopyrazines
Alternative Parents
Substituents
  • Pyrrolopyrazine
  • Pyrazine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
Water Solubility59.3 g/LALOGPS
logP0.88ALOGPS
logP0.39ChemAxon
logS-0.3ALOGPS
pKa (Strongest Basic)-0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.98 m³·mol⁻¹ChemAxon
Polarizability12.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9700000000-e9c4897c3a5d51bcf395Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-301b591380ede3921eb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-0f37f13cb75c85a04d9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-bfbd700823285b4a45feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-efad1bc68fcf1442ed7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-ed72643978072ad42908Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-8900000000-9843fba10d8bb5f294b9Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011649
KNApSAcK IDNot Available
Chemspider ID9194025
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11018843
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .