3D structure for (2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran (DB04346)

448719
  -OEChem-10051720333D

20 20  0     1  0  0  0  0  0999 V2000
    0.3751    1.5034   -0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -1.2647   -1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -1.8551    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    0.5851    1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.1412    0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -0.7925   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    0.3441    0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4211   -0.0647   -0.3364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9843    1.2734   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.1297   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -0.5710   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    1.2441   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    2.1142   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.0592   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    0.9751    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.7708    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.6522   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -2.2761    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    0.0355    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    0.9278    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04346

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CO[C@@](C)(O)C1(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1

> <INCHI_KEY>
BVIYGXUQVXBHQS-IUYQGCFVSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007127046849936078

> <JCHEM_AVERAGE_POLARIZABILITY>
13.325959425191314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-methyloxolane-2,3,3,4-tetrol

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.6134906500000001

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.86859835924774

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.158563777105503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9711745173447226

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
30.487499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran (DB04346)

Structure for (2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran (DB04346)