
  Mrv0541 08151207492D          

 25 24  0  0  0  0            999 V2000
   -3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
  7 11  1  1  0  0  0
 17  3  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
  8 18  1  6  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  4  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB002048

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O13P2/c9-5-17-3-8(18-6-10)4-21-23(15,16)20-2-7(11)1-19-22(12,13)14/h5-8,11H,1-4H2,(H,15,16)(H2,12,13,14)/t7-,8+/m0/s1

> <INCHI_KEY>
ZSPJCYNIVYENCI-JGVFFNPUSA-N

> <FORMULA>
C8H16O13P2

> <MOLECULAR_WEIGHT>
382.1524

> <EXACT_MASS>
382.006613622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.345532830523126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis(formyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-2.2437689119999997

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402072854726705

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879766971247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302641

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999994

> <JCHEM_REFRACTIVITY>
68.32100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis(formyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
