Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C15H22N6O5S

Natural Isotopic Abundance Mass: 398.4373800000

Mono-Isotopic Molecular Masses:

  • C12N14: 398.137238538
  • C13N14: 413.187561105
  • C12N15: 404.119447897
  • C13N15: 413.187561105

InChI string: InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2

IUPAC: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate

PubChem Compound (CID): 34755
KEGG Compound ID: C00019
CAS Registry number: 23095-97-8 2613-02-7 28378-99-6 29908-03-0 5134-37-2 86522-35-2 86866-89-9
ChEBI: 15414
EINECS: 249-946-8
CCRIS: 7130

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,