 
  Mrv1533006051502352D          
 
 18 18  0  0  1  0            999 V2000
   14.5174   -9.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7516   -9.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0730   -9.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4942  -10.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4118   -9.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6693  -10.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6253   -9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0093   -9.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741   -9.8314    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424   -9.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707  -10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707   -8.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2086   -9.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3818   -9.0996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3818   -9.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3818   -8.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9731  -10.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1880  -10.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1 14  1  0  0  0  0
  4 17  1  6  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB005129

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
RITBIFGLPRFTSB-KVTDHHQDSA-N

> <FORMULA>
C6H14O10P2

> <MOLECULAR_WEIGHT>
308.116

> <EXACT_MASS>
308.006220647

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.926262327896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(methyl)phosphoryl]oxy}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.6977081359999993

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.5709245679146573

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9641441996735907

> <JCHEM_PKA_STRONGEST_BASIC>
-3.680853315983626

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
54.2328

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(methyl)phosphoryl]oxy}oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
