 
  Mrv0541 07101212592D          
 
 18 18  0  0  1  0            999 V2000
   16.0193  -12.7331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9952  -13.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6827  -12.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2526  -12.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7136  -13.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2871  -13.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4081  -12.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479  -12.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4184  -13.5272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7274  -14.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1197  -12.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1438  -13.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2526  -11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5474  -11.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7224  -11.0987    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8974  -11.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7224  -10.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7224  -11.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  1  0  0  0
  7  9  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001609

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1

> <INCHI_KEY>
SDADNVAZGVDAIM-NNPWBXLPSA-N

> <FORMULA>
C7H15O10P

> <MOLECULAR_WEIGHT>
290.1618

> <EXACT_MASS>
290.040283212

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.480903861445544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.6864401913333325

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516686880098581

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4908840610832481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5460875871665447

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
52.758799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-2-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
