3D structure for 1,4-dithio-alpha-D-glucopyranose (DB01870)

445237
  -OEChem-10051719433D

24 24  0     1  0  0  0  0  0999 V2000
    0.7338   -2.6905    0.8771 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.2762    1.4094 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    1.1233   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -1.9009   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    0.8212   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.8415   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -1.2379   -0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2010   -0.8671    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2068   -0.0487    0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5696    0.4356   -0.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5655    1.5552   -0.2684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6312   -0.3078   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -1.5500   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.7662    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.1966    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.2401   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    2.3905   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -0.4768   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -1.1604    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -3.5320    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -2.0147   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    1.6522   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.2140    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    0.6619   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  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>
DB01870

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
MUOMBPNNVXJUGT-QZABAPFNSA-N

> <FORMULA>
C6H12O4S2

> <MOLECULAR_WEIGHT>
212.287

> <EXACT_MASS>
212.017700252

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02828819120694995

> <JCHEM_AVERAGE_POLARIZABILITY>
20.1601707021129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.0101437450000004

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.559797940497175

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.588249317806104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.959030895938965

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
48.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+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 1,4-dithio-alpha-D-glucopyranose (DB01870)

Structure for 1,4-dithio-alpha-D-glucopyranose (DB01870)