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:

UMP image

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Molecular Formula: C9 H13 N2 O9 P

Natural Isotopic Abundance Mass: 324.1812810000

Mono-Isotopic Molecular Masses:

  • C12N14: 324.035866537
  • C13N14: 333.066060077
  • C12N15: 326.029936323
  • C13N15: 335.0601298632

InChI String: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

canonical SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O

IUPAC: IUPAC systematic
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid

IUPAC traditional: IUPAC openeye: IUPAC cas
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid

PubChem Substance (SID):   85165084   148891   3405
PubChem Compound (CID):   6030
KEGG: Compound ID   C00105
CAS Registry IDs:   81795-92-8   58-97-9   53624-79-6
PDB Chemical Component   U   U25   U5P
Miscellaneous Databases and IDs:   ChemIDplus 000058979   EINECS 200-408-0   Beilstein Handbook Reference 5-24-06-00173

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,