3D structure for 2,5-Dideoxy-2,5-Imino-D-Glucitol (DB02172)

11073745
  -OEChem-10051719503D

24 24  0     1  0  0  0  0  0999 V2000
   -1.7727    1.6340   -0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.2214    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.9966    0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.3845    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.0991   -0.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.6400   -0.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2080   -0.1000    0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9629    0.8130    0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5007    1.2055   -0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8681   -1.5170    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.1367   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.6867   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -0.3027    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    0.9311    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    1.5781   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -2.0174   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -1.5529    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -2.5427    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    0.6612    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0265   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    1.3047   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    1.8776    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -0.1994    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -1.4531    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02172

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
PFYHYHZGDNWFIF-BXKVDMCESA-N

> <FORMULA>
C6H13NO4

> <MOLECULAR_WEIGHT>
163.1717

> <EXACT_MASS>
163.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.987076491254864

> <JCHEM_AVERAGE_POLARIZABILITY>
16.119964115258007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.885743183

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.394871600783032

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.180374088933199

> <JCHEM_PKA_STRONGEST_BASIC>
8.882975492311811

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
36.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 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 2,5-Dideoxy-2,5-Imino-D-Glucitol (DB02172)

Structure for 2,5-Dideoxy-2,5-Imino-D-Glucitol (DB02172)