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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:19:13 UTC
Update Date2023-02-21 17:23:26 UTC
HMDB IDHMDB0033576
Secondary Accession Numbers
  • HMDB33576
Metabolite Identification
Common Name7-Azaindolizine
Description7-Azaindolizine 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. Based on a literature review very few articles have been published on 7-Azaindolizine.
Structure
Data?1677000206
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4795 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.18731661259
DarkChem[M-H]-117.58231661259
DeepCCS[M+H]+125.76630932474
DeepCCS[M-H]-122.82330932474
DeepCCS[M-2H]-159.57230932474
DeepCCS[M+Na]+134.60430932474
AllCCS[M+H]+122.532859911
AllCCS[M+H-H2O]+117.432859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-120.032859911
AllCCS[M+Na-2H]-121.532859911
AllCCS[M+HCOO]-123.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-AzaindolizineC1=CN2C=CN=CC2=C11985.2Standard polar33892256
7-AzaindolizineC1=CN2C=CN=CC2=C11216.8Standard non polar33892256
7-AzaindolizineC1=CN2C=CN=CC2=C11193.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Azaindolizine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9700000000-e9c4897c3a5d51bcf3952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Azaindolizine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Azaindolizine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 10V, Positive-QTOFsplash10-014i-0900000000-301b591380ede3921eb12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 20V, Positive-QTOFsplash10-014i-0900000000-0f37f13cb75c85a04d9f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 40V, Positive-QTOFsplash10-014i-9200000000-bfbd700823285b4a45fe2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 10V, Negative-QTOFsplash10-014i-0900000000-efad1bc68fcf1442ed7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 20V, Negative-QTOFsplash10-014i-1900000000-ed72643978072ad429082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 40V, Negative-QTOFsplash10-014i-8900000000-9843fba10d8bb5f294b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 10V, Positive-QTOFsplash10-014i-0900000000-b264926dd01c80902ad82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 20V, Positive-QTOFsplash10-014i-3900000000-9492f3af19cf46234e712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 40V, Positive-QTOFsplash10-00kf-9100000000-fab1ca4df5618a316ddf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 10V, Negative-QTOFsplash10-014i-0900000000-6e1aa709126082eacb982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 20V, Negative-QTOFsplash10-014i-0900000000-6e1aa709126082eacb982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Azaindolizine 40V, Negative-QTOFsplash10-014i-9600000000-f22c6cae36547c46fd9f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB 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
MarkerDB IDNot Available
Good Scents IDrw1836841
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.. .