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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPurine, 1 TMS, GC-MS Spectrumsplash10-00bc-2900000000-8bbe14cf4058a9bc9420Spectrum
GC-MSPurine, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-6b8938d2bbbee40f6a17Spectrum
GC-MSPurine, non-derivatized, GC-MS Spectrumsplash10-00bc-2900000000-8bbe14cf4058a9bc9420Spectrum
GC-MSPurine, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-6b8938d2bbbee40f6a17Spectrum
Predicted GC-MSPurine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9700000000-9fde562178115fccca67Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-0900000000-1bb6bb439d7ee74dcf96Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00r6-9300000000-674d58077d0065232da1Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9200000000-ab847650cb6ad59c196cSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-00di-0900000000-ff62b6d92894668a0307Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-00di-0900000000-d8026e115fe2859351aeSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-00dl-9800000000-be78a482ed145df398c1Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-014l-9100000000-42d536cf067b538a1919Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-014i-9000000000-3932e029462a9f1d2b5bSpectrum
MS/MSLC-MS/MS Spectrum - , negativesplash10-014i-0900000000-84e32e7931ca8e4fb0b5Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-0900000000-ff62b6d92894668a0307Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-0900000000-d8026e115fe2859351aeSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00dl-9800000000-be78a482ed145df398c1Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014l-9100000000-42d536cf067b538a1919Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-9000000000-3932e029462a9f1d2b5bSpectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-00di-0900000000-74590b66ceba02ef2152Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-a2b7838df1b649a1e748Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-360e26c74400d9eb73a4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-272193771fe6094752a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-c6feace15cc66f5a4157Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-028e110d0b58e5cc3f3aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-a67a6fbb82af8e2a8be0Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
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).