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

View large 3D structure

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: InChI=1S/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

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.

Atom numbering calculated using ALATIS. Citation: 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,