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:

CDP image

Molecular Formula: C9 H15 N3 O11 P2

Natural Isotopic Abundance Mass: 403.1764220000

Mono-Isotopic Molecular Masses:

  • C12N14: 403.01818136
  • C13N14: 412.0483749
  • C12N15: 406.00928604
  • C13N15: 415.03947958

InCHi String:

canonical SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

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

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

PubChem Substance (SID):   85165077   149027   3412
PubChem Compound (CID):   6132
KEGG: Compound ID   C00112
CAS Registry IDs:   63-38-7
PDB Chemical Component   CDP
Miscellaneous Databases and IDs:   ChemIDplus 000063387   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.