Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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6_ethylmercaptopurine synonyms

6-Ethylsulfanyl-9H-purine; 6-(Ethylthio)purine; 6-Ethylmercaptopurine


Graphical representations:


View large 3D structure

Molecular Formula: C7H8N4S

Natural Isotopic Abundance Mass: 180.23022

Mono-Isotopic Molecular Masses:

  • C12N14: 180.0469669676
  • C13N14: 187.0704508322
  • C12N15: 184.0351065404
  • C13N15: 191.058590405

InChI string: InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)

PubChem Compound (CID): 94971
CAS Registry number: 5417-84-5
Sigma-Aldrich: E4126_SIGMA
ChEBI: CHEBI:292912
KEGG Compound ID: C14623
ZINC: ZINC00402884
MMCD: cq_16293
CAS Registry number: 5417-84-5

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,