Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Trimethyl Phosphonoacetate

Graphical representations:

Trimethyl phosphonoacetate image

View large 3D structure

Molecular Formula: C5 H11 O5 P

Natural Isotopic Abundance Mass: 182.1116010000

Mono-Isotopic Molecular Masses:

  • C12N14: 182.034409974
  • C13N14: 187.051184163
  • C12N15: 182.034409974
  • C13N15: 187.051184163

InChI String: InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3

Isomeric and Canonical SMILES: COC(=O)CP(=O)(OC)OC

IUPAC: IUPAC cas: IUPAC openeye
methyl 2-dimethoxyphosphorylacetate

IUPAC traditional
2-dimethoxyphosphorylacetic acid methyl ester

IUPAC systematic
methyl 2-dimethoxyphosphorylethanoate

PubChem Substance (SID):   85164982   657017
PubChem Compound (CID):   80029
KEGG: Compound ID   n/a
CAS Registry IDs:   51298-31-8   5927-18-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 227-663-0   NSC 84262

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,