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Showing NP-Card for O,O-diethyl thiophosphate (NP0002833)

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Record Information
Version1.0
Created at2020-11-23 19:41:35 UTC
Updated at2021-08-12 19:52:16 UTC
NP-MRD IDNP0002833
Secondary Accession NumbersNone
Natural Product Identification
Common NameO,O-diethyl thiophosphate
Provided ByBMRBBMRB logo
Description It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on potassium O,O-diethyl phosphorothioate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002833 (O,O-diethyl thiophosphate)


     RDKit          2D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.6937   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8582    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4908    2.0244    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1662    3.3490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3490    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    1.3196   -1.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -2.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -1.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -2.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 11  1  6
  1 12  1  0
  1 13  1  0
  2 14  1  6
  2 15  1  0
  8 16  1  6
  8 17  1  0
  9 18  1  6
  9 19  1  0
  9 20  1  0
M  CHG  2   5  -1  10   1
M  END
Download

3D MOL for NP0002833 (O,O-diethyl thiophosphate)

NP0002833
     RDKit          3D

 20 18  0  0  0  0  0  0  0  0999 V2000
   -3.1804    0.5637    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.0145    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.8603    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -1.4970    0.0536 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0699   -3.1749    0.1043 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0920   -1.0394   -1.6171 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.8539    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    0.1542   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.8030    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
   -3.9179    0.6920   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.5161    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -0.1390    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.8115   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.6158   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.2950   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    0.9631   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.1075    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    1.6239   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    1.2550    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  CHG  2   5  -1  10   1
M  END
Download

3D SDF for NP0002833 (O,O-diethyl thiophosphate)


     RDKit          2D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.6937   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8582    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4908    2.0244    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1662    3.3490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3490    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    1.3196   -1.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -2.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -1.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -2.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 11  1  6
  1 12  1  0
  1 13  1  0
  2 14  1  6
  2 15  1  0
  8 16  1  6
  8 17  1  0
  9 18  1  6
  9 19  1  0
  9 20  1  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
NP0002833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].CCOP([O-])(=S)OCC

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

> <INCHI_KEY>
OVJCAYMARFNMQB-UHFFFAOYSA-M

> <FORMULA>
C4H10KO3PS

> <MOLECULAR_WEIGHT>
208.25

> <EXACT_MASS>
207.97253384

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.685912022114218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium O,O-diethyl phosphorothioate

> <JCHEM_LOGP>
1.3393031163333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.862167083302326

> <JCHEM_POLAR_SURFACE_AREA>
41.519999999999996

> <JCHEM_REFRACTIVITY>
39.9829

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium diethyl thiophosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002833 (O,O-diethyl thiophosphate)

NP0002833
     RDKit          3D

 20 18  0  0  0  0  0  0  0  0999 V2000
   -3.1804    0.5637    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.0145    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.8603    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -1.4970    0.0536 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0699   -3.1749    0.1043 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0920   -1.0394   -1.6171 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.8539    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    0.1542   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.8030    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
   -3.9179    0.6920   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.5161    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -0.1390    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.8115   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.6158   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.2950   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    0.9631   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.1075    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    1.6239   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    1.2550    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  CHG  2   5  -1  10   1
M  END
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PDB for NP0002833 (O,O-diethyl thiophosphate)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       2.874   0.770   0.000  0.00  0.00           P+0
HETATM    9  S   UNK     0       3.644  -0.564   0.000  0.00  0.00           S+0
HETATM   10  K   UNK     0       0.206  -0.770   0.000  0.00  0.00           K+1
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8                                                            
CONECT    6    3    8                                                       
CONECT    7    4    8                                                       
CONECT    8    5    6    7    9                                             
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   16    0
END
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3D PDB for NP0002833 (O,O-diethyl thiophosphate)

COMPND    NP0002833
HETATM    1  C1  UNL     1      -3.180   0.564   0.740  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.941  -0.015   0.125  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.241  -0.860   0.966  1.00  0.00           O  
HETATM    4  P1  UNL     1       0.046  -1.497   0.054  1.00  0.00           P  
HETATM    5  O2  UNL     1       0.070  -3.175   0.104  1.00  0.00           O1-
HETATM    6  S1  UNL     1      -0.092  -1.039  -1.617  1.00  0.00           S  
HETATM    7  O3  UNL     1       1.471  -0.854   0.726  1.00  0.00           O  
HETATM    8  C3  UNL     1       1.894   0.154  -0.126  1.00  0.00           C  
HETATM    9  C4  UNL     1       3.180   0.803   0.313  1.00  0.00           C  
HETATM   10  K1  UNL     1       0.000   0.000   0.000  1.00  0.00           K1+
HETATM   11  H1  UNL     1      -3.918   0.692  -0.084  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.924   1.516   1.228  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.596  -0.139   1.476  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.272   0.812  -0.169  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.212  -0.616  -0.779  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.060  -0.295  -1.120  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.133   0.963  -0.174  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.029   0.107   0.253  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.386   1.624  -0.414  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.109   1.255   1.312  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    6    6    7
CONECT    7    8
CONECT    8    9   16   17
CONECT    9   18   19   20
END
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SMILES for NP0002833 (O,O-diethyl thiophosphate)

[K+].CCOP([O-])(=S)OCC
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INCHI for NP0002833 (O,O-diethyl thiophosphate)

InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1
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View in JSmol
Synonyms
ValueSource
Potassium O,O-diethyl phosphorothioic acidGenerator
Diethoxy(potassiooxy)phosphine sulphideGenerator
Chemical FormulaC4H10KO3PS
Average Mass208.2500 Da
Monoisotopic Mass207.97253 Da
IUPAC Namepotassium O,O-diethyl phosphorothioate
Traditional Namepotassium diethyl thiophosphate
CAS Registry NumberNot Available
SMILES
[K+].CCOP([O-])(=S)OCC
InChI Identifier
InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1
InChI KeyOVJCAYMARFNMQB-UHFFFAOYSA-M
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.34ChemAxon
pKa (Strongest Acidic)2.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area41.52 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.98 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20807
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]