Record Information
Version1.0
Creation date2010-04-08 22:07:33 UTC
Update date2019-11-26 03:01:36 UTC
Primary IDFDB007311
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePurine
DescriptionPurine, also known as purine base or 1H-purine, belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Purine is a moderately basic compound (based on its pKa). Purine exists in all living species, ranging from bacteria to humans. Purine is found, on average, in the highest concentration within cocoa beans. Purine has also been detected, but not quantified in, several different foods, such as star fruits, rapinis, wax gourds, sunburst squash (pattypan squash), and muskmelons. This could make purine a potential biomarker for the consumption of these foods.
CAS Number120-73-0
Structure
Thumb
Synonyms
SynonymSource
Purine baseChEBI
1H-PurineHMDB
6H-Imidazo[4,5-D]pyrimidineHMDB
7-MethyltheophyllineHMDB
7H-Imidazo(4,5-D)pyrimidineHMDB
7H-PurineHMDB
9H-PurineHMDB
beta-PurineHMDB
CaffedrineHMDB
CaffeinHMDB
CafipelHMDB
CoffeineHMDB
DasinHMDB
DexitacHMDB
DiurexHMDB
DurvitanHMDB
Imidazo(4,5-D)pyrimidineHMDB
IsopurineHMDB
KoffeinHMDB
MateinaHMDB
MethyltheobromineHMDB
PhensalHMDB
Propoxyphene compound 65HMDB
{6h-imidazo[4,5-D]pyrimidine}HMDB
{7h-imidazo[4,} 5-D]pyrimidineHMDB
{Imidazo[4,5-D]pyrimidine}HMDB
{6H-imidazo[4,5-D]pyrimidine}HMDB
{7H-imidazo[4,} 5-D]pyrimidineHMDB
1H-Purine (9CI)biospider
3,5,7-Triazaindolebiospider
3H-purinebiospider
6H-Imidazo(4,5-d)pyrimidinebiospider
7H-Imidazo(4,5-d)pyrimidinebiospider
9H-Purine (VAN)biospider
Purine-ringbiospider
Predicted Properties
PropertyValueSource
Water Solubility53.5 g/LALOGPS
logP-0.19ALOGPS
logP-0.34ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)9.31ChemAxon
pKa (Strongest Basic)2.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.21 m³·mol⁻¹ChemAxon
Polarizability10.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H4N4
IUPAC name7H-purine
InChI IdentifierInChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChI KeyKDCGOANMDULRCW-UHFFFAOYSA-N
Isomeric SMILESN1C=NC2=C1C=NC=N2
Average Molecular Weight120.1121
Monoisotopic Molecular Weight120.043596148
Classification
Description belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurines and purine derivatives
Alternative Parents
Substituents
  • Purine
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point214 oC
Boiling PointNot Available
Experimental Water Solubility500 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP-0.37HANSCH,C ET AL. (1995)
Experimental pKa2.52
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-00bc-2900000000-8bbe14cf4058a9bc9420JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-3900000000-6b8938d2bbbee40f6a17JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00bc-2900000000-8bbe14cf4058a9bc9420JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-3900000000-6b8938d2bbbee40f6a17JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9700000000-9fde562178115fccca67JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-0900000000-1bb6bb439d7ee74dcf96JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00r6-9300000000-674d58077d0065232da1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9200000000-ab847650cb6ad59c196cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-00di-0900000000-ff62b6d92894668a0307JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-00di-0900000000-d8026e115fe2859351aeJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-00dl-9800000000-be78a482ed145df398c1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-014l-9100000000-42d536cf067b538a1919JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-014i-9000000000-3932e029462a9f1d2b5bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-014i-0900000000-84e32e7931ca8e4fb0b5JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-0900000000-ff62b6d92894668a0307JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-0900000000-d8026e115fe2859351aeJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00dl-9800000000-be78a482ed145df398c1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014l-9100000000-42d536cf067b538a1919JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-9000000000-3932e029462a9f1d2b5bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00di-0900000000-74590b66ceba02ef2152JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-a2b7838df1b649a1e748JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-360e26c74400d9eb73a4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-272193771fe6094752a5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-c6feace15cc66f5a4157JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-028e110d0b58e5cc3f3aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-a67a6fbb82af8e2a8be0JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID1015
ChEMBL IDCHEMBL302239
KEGG Compound IDC15587
Pubchem Compound ID1044
Pubchem Substance IDNot Available
ChEBI ID17258
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01366
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDPURINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPurine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Purine nucleoside phosphorylasePNPP00491
Glycogen phosphorylase, liver formPYGLP06737
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).