 
  Mrv1533006051502352D          
 
 26 26  0  0  1  0            999 V2000
    9.8357   -4.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714   -5.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3940   -4.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8144   -5.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7340   -5.1886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9911   -5.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9490   -4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -5.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -5.4909    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -5.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -6.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -4.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -5.4874    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -5.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -6.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -4.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -5.4839    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -5.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -4.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985   -4.7604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985   -5.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985   -3.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2924   -6.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106   -6.6312    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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  5  6  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  1 22  1  0  0  0  0
  4 25  1  6  0  0  0
  6 26  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB005128

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
UXNHAIRVTPGNPL-KVTDHHQDSA-N

> <FORMULA>
C6H16O16P4

> <MOLECULAR_WEIGHT>
468.073

> <EXACT_MASS>
467.938882427

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87328559837629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-3.1815276599999995

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.427661052231115

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7545435439600032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68085352899627

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
75.97859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
