BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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O,O-diethyl Thiophosphate

O,O-diethyl Thiophosphate synonyms

O,O-Diethyl thiophosphate potassium salt; Potassium Diethyl Thiophosphate

Wikipedia:

Graphical representations:

O,O-diethyl thiophosphate image

View large 3D structure

Molecular Formula: C4 H10 O3 P S K

Natural Isotopic Abundance Mass: 208.257461

Mono-Isotopic Molecular Masses:

  • C12N14: 207.9725332873
  • C13N14: 211.9859526385
  • C12N15: 207.9725332873
  • C13N15: 211.9859526385

InChI String: InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1

canonical and isomeric SMILES: CCOP(=S)([O-])OCC.[K+]

PUBCHEM iupac CAS NAME
potassium diethoxy-oxido-thioxophosphorane

PUBCHEM iupac NAME
potassium diethoxy-oxido-sulfanylidene-$l^{5}-phosphane

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac TRADITIONAL NAME
potassium diethoxy-oxido-thioxo-phosphorane

PUBCHEM iupac SYSTEMATIC NAME
potassium diethoxy-oxidanidyl-sulfanylidene-$l^{5}-phosphane

PubChem Substance (SID):   111677792   24868163   29289484
PubChem Compound (CID):   23664334
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   DPJ
Miscellaneous Databases and IDs:   ChemBridge 5116301   ChemSpider 20807   MDL MFCD00674011   MMCD cq_03782   NextBio 22164   Sigma-Aldrich 445177_ALDRICH

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, https://www.nature.com/articles/sdata201773