3D structure for 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE (DB07652)

46937086
  -OEChem-10051721063D

36 37  0     1  0  0  0  0  0999 V2000
   -3.7733   -1.5885    0.1591 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    2.0693    0.4322 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -2.5088   -0.2189 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.1867    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    4.0519   -0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -0.2818    0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -2.2864   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -0.9569   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -2.4824    1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.7682   -0.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7231    1.7514    0.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2095    2.2474   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.6360    0.3367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4774    0.6138   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    0.5268    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.7855   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    0.8115    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.8131   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.2161    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -1.5284   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -3.2152   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    2.8779   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    2.2139    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    3.0204   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.4807   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    2.4145    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.0691   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    1.0091   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    4.3321    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.0171   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    0.0056    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -3.5342   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -3.8930    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -3.3175   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -1.5476   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -3.1496   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07652

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)C1=CC(C)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1

> <INCHI_KEY>
NMMWBGNJJMNAIJ-QJPTWQEYSA-N

> <FORMULA>
C12H15F2O6P

> <MOLECULAR_WEIGHT>
324.2145

> <EXACT_MASS>
324.057431134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9162168279733884

> <JCHEM_AVERAGE_POLARIZABILITY>
27.365040865476516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.2118137646666667

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.262179300940764

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.236362934041916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2245002070722717

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
68.4636

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE (DB07652)

Structure for 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE (DB07652)