3D structure for O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose (DB03406)

446000
  -OEChem-10051720153D

27 27  0     1  0  0  0  0  0999 V2000
    0.2048   -2.8906    1.0862 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.6732   -0.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -1.7294   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.1158   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    1.9833    0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    0.0015   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -1.4851   -0.0662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4061   -0.8358    0.2080 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1051   -0.4595    0.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5643    0.4404   -0.6198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3585    1.3675   -0.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4527   -1.0179   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    2.8367    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -1.9107   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -0.6010    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.0956    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1657   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    2.1763   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.3246   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -1.8676    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -2.1686    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -2.5496    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917    0.4899   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.7539   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    3.5872    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    2.2704    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    3.3581    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  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 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03406

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
PFROTWRHYMLGHR-GKHCUFPYSA-N

> <FORMULA>
C7H14O5S

> <MOLECULAR_WEIGHT>
210.248

> <EXACT_MASS>
210.056194248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031594523625838836

> <JCHEM_AVERAGE_POLARIZABILITY>
20.21752292044119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.3341257456666669

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.470204001327145

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499487898526706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603657616113654

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
46.884600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 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 O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose (DB03406)

Structure for O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose (DB03406)