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: C17H21N4O9P

Natural Isotopic Abundance Mass: 456.3438010000

Mono-Isotopic Molecular Masses:

  • C12N14: 456.104614804
  • C13N14: 473.161647046
  • C12N15: 460.092754377
  • C13N15: 473.161647046

InChI string: InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m1/s1/f/h20,27-28H

PubChem Compound (CID): 8965
KEGG Compound ID: C00061
ChemIDplus: 000146178
CAS Registry number: 22251-85-0 146-17-8 130-40-5 6184-17-4
EINECS: 205-664-7
Beilstein Handbook Reference: 4-26-00-02554

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,