
  Mrv0541 02231218542D          

 16 16  0  0  1  0            999 V2000
    8.7542   -9.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -8.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -8.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8193   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4868   -8.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1745   -9.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0388   -8.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8458   -8.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3978   -7.8177    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0109   -8.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847   -7.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498   -7.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318   -9.6570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7168  -10.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068   -9.6570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9219  -10.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  5 13  1  0  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
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000243

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
RHKKZBWRNHGJEZ-ARQDHWQXSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.063454724645812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.189865965130803

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1613270396969364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814292193362135

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.2337

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
