3D structure for 2-deoxy-2-fluoro-α-D-glucose (DB04282)

445226
  -OEChem-10051720323D

23 23  0     1  0  0  0  0  0999 V2000
    2.7747    0.9208    0.0504 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.0869    0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -2.3446   -0.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -1.8293    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    2.0368   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.6841    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -1.2439    0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327   -0.8368   -0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1799   -0.0829   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5666    0.4829    0.4967 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5181    1.5560    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5994   -0.4300    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.5749    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.7768   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    0.1631   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    0.3224    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.4136    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.6437    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -1.2858   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -2.7411   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -1.9151    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.9508   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.4417    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])F

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
ZCXUVYAZINUVJD-UKFBFLRUSA-N

> <FORMULA>
C6H11FO5

> <MOLECULAR_WEIGHT>
182.1469

> <EXACT_MASS>
182.059051667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.770311311087173e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.442077840461417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619299486046012

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.02198869960997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-deoxy-2-fluoro-α-D-glucose (DB04282)

Structure for 2-deoxy-2-fluoro-α-D-glucose (DB04282)