3D structure for 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside (DB02658)

445227
  -OEChem-10051719593D

37 38  0     1  0  0  0  0  0999 V2000
    2.7834   -1.8693    1.9364 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    0.4995   -0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -1.3146    0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.7803   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303   -0.9991    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.0146   -1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.9742   -2.5767 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1780   -2.3003   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    1.6373    1.4703 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4993    0.7212   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -1.7959   -1.6151 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7581    0.9332    0.5000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8190    0.7966   -0.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9472   -0.2328    0.7398 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4483    1.4782   -0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7465   -1.1691    0.7663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4311   -0.4005    0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2517    2.4322   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.7699    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.9944   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.0160    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -0.4290   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    0.5813    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    0.3588    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.2975   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    0.2593    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    2.0539    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.9056   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.1707    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.9051   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    3.2405   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    2.2751   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -1.4549   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.2919   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.1844    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -0.6010   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    1.1854    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  4   7  -1   9  -1  11   1  12   1
M  END
> <DATABASE_ID>
DB02658

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[C@]([H])(F)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
UFSBFVZQJZMIOU-LZQZFOIKSA-N

> <FORMULA>
C12H13FN2O9

> <MOLECULAR_WEIGHT>
348.238

> <EXACT_MASS>
348.060508229

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1519528778414558e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
28.99032512589922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.17267255366666637

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.9309514338059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.526706359767017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811044901697183

> <JCHEM_POLAR_SURFACE_AREA>
165.43

> <JCHEM_REFRACTIVITY>
71.13220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+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 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside (DB02658)

Structure for 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside (DB02658)