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: C9H15N3O11P2

Natural Isotopic Abundance Mass: 403.1764220000

Mono-Isotopic Molecular Masses:

  • C12N14: 403.01818136
  • C13N14: 412.0483749
  • C12N15: 406.00928604
  • C13N15: 412.0483749

InChI string: InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2

IUPAC: [[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

PubChem Compound (CID): 6132
KEGG Compound ID: C00112
ChemIDplus: 000063387
CAS Registry number: 63-38-7
EINECS: 200-557-1
Beilstein Handbook Reference: 4-25-00-03675

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,