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:

dTMP image

View large 3D structure

Molecular Formula: C10 H15 N2 O8 P

Natural Isotopic Abundance Mass: 322.2084610000

Mono-Isotopic Molecular Masses:

  • C12N14: 322.056601979
  • C13N14: 332.090150357
  • C12N15: 324.050671765
  • C13N15: 334.0842201431

InChI String: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O

IUPAC: IUPAC systematic
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

IUPAC traditional: IUPAC openeye: IUPAC cas
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid

PubChem Substance (SID):   85165100   152914   3655
PubChem Compound (CID):   9700
KEGG: Compound ID   C00364
CAS Registry IDs:   365-07-1
PDB Chemical Component   DT   T   TMP
Miscellaneous Databases and IDs:   ChemIDplus 000365071

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,