3D structure for (1R)-1,2,2-trimethylpropyl (R)-methylphosphinate (DB07821)

46937095
  -OEChem-10051721093D

27 26  0     1  0  0  0  0  0999 V2000
    2.2557   -0.2354    0.2264 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.7609   -0.2378   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -0.4132   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    0.2672   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.4145    0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8324    0.1538    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.7572   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.4173   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -1.9057    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.4457    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    0.0881    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -0.3887   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    0.0865   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.8852    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.5717    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    0.7008    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -1.4638   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.8918   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    2.2531   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    2.2825    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -2.4918   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -2.2854    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -2.1202    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -1.1906    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    1.6002    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.6255    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    2.1703    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07821

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QZUGWOMGKDLYKO-ZCFIWIBFSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](C)(O[P@]([H])(C)=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1

> <INCHI_KEY>
QZUGWOMGKDLYKO-ZCFIWIBFSA-N

> <FORMULA>
C7H17O2P

> <MOLECULAR_WEIGHT>
164.1824

> <EXACT_MASS>
164.0966163

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.516198149195883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3,3-dimethylbutan-2-yl methylphosphinate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6734999999999998

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5762972924426615

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.99660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (1R)-1,2,2-trimethylpropyl (R)-methylphosphinate (DB07821)

Structure for (1R)-1,2,2-trimethylpropyl (R)-methylphosphinate (DB07821)