chempirical

Purine

C5H4N4CAS 120-73-0120.11 g/mol

Open in Covalent MOL file
NNNHN

Properties

Molecular formula
C5H4N4
Molar mass
120.11 g/mol
Exact mass
120.0436 Da
Melting point
216.5 °C
logP
0.35Crippen estimate
Polar surface area
54.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
120-73-0
SMILES
c1ncc2nc[nH]c2n1
InChIKey
KDCGOANMDULRCW-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 9H-Purine
  • 1H-Purine
  • 3,5,7-Triazaindole
  • β-Purine
  • 3H-Imidazo[4,5-d]pyrimidine
  • Isopurine
  • 7H-Purine
  • NSC 753
  • 6H-Imidazo[4,5-d]pyrimidine

Work with Purine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6-Bromo-3H-imidazo[4,5-B]pyridine28279-49-447 % similar Imidazo[4,5-B]pyridine273-21-245 % similar 6-Mercaptopurine50-44-238 % similar Hypoxanthine68-94-038 % similar 5-Bromo-3H-imidazo[4,5-B]pyridine28279-52-936 % similar 6-Hydrazinyl-9H-purine5404-86-435 % similar 6-Methoxy-9H-purine1074-89-134 % similar 6-Methylmercaptopurine50-66-834 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Amino-5-cyanopyrimidine16357-69-0 5-Amino-2-pyrimidinecarbonitrile56621-93-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia