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Record Information
Version1.0
Creation Date2016-09-30 22:44:47 UTC
Update Date2020-05-11 20:53:23 UTC
MCDB ID BMDB0001366
Secondary Accession Numbers
  • BMDB01366
Metabolite Identification
Common 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 exists as a solid, possibly soluble (in water), and a strong basic compound (based on its pKa) molecule. Purine exists in all living species, ranging from bacteria to humans.
Structure
Thumb
Synonyms
Chemical FormulaC5H4N4
Average Molecular Weight120.1121
Monoisotopic Molecular Weight120.043596148
IUPAC Name7H-purine
Traditional Namepurine
CAS Registry Number120-73-0
SMILES
N1C=NC2=C1C=NC=N2
InChI Identifier
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChI KeyKDCGOANMDULRCW-UHFFFAOYSA-N
Chemical Taxonomy
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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point214 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility500 mg/mLNot Available
LogP-0.37HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0001366
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007311
KNApSAcK IDC00000095
Chemspider ID1015
KEGG Compound IDC15587
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPurine
METLIN ID6193
PubChem Compound1044
PDB IDNot Available
ChEBI ID17258
References
Synthesis ReferenceBeaman, Alden G. New synthesis of purine. Journal of the American Chemical Society (1954), 76 5633-6.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]