Mrv1909 02122004242D          

 16 16  0  0  0  0            999 V2000
    1.7862   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  6  0  0  0
  2  1  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  9  1  1  0  0  0
  3  5  1  0  0  0  0
  5 11  1  1  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  6  0  0  0
 12 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02007

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
NBSCHQHZLSJFNQ-DVKNGEFBSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05583156670017335

> <JCHEM_AVERAGE_POLARIZABILITY>
21.001779102650673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229363277511232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493569608609406

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02007

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01537

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-D-glucose 6-phosphate

> <SYNONYMS>
6-O-phosphono-α-D-glucopyranose; alpha-D-Glucopyranose 6-phosphate

$$$$