Mrv1572004221605262D          

 26 23  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    1.1616    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7210    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7606    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535   -3.1016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1602   -2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -2.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -1.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -2.2811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    0.3770    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4661    3.5155    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.1672   -3.9221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3643    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  6  0  0  0
  6  5  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  1  0  0  0
  6  9  1  1  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
  5 26  1  6  0  0  0
M  CHG  6  10  -1  11  -1  13  -1  21   1  22   1  23   1
M  END
> <DATABASE_ID>
CHEM019115

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[H][C@]1(O)[C@]([H])(O)[C@@](O)(COP(O)([O-])=O)O[C@]1([H])COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2.3Na/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15;;;/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15);;;/q;3*+1/p-3/t3-,4-,5+,6-;;;/m1.../s1

> <INCHI_KEY>
TZPGTGQRVXSGQM-HTKRKRNRSA-K

> <FORMULA>
C6H11Na3O12P2

> <MOLECULAR_WEIGHT>
406.059

> <EXACT_MASS>
405.94188263

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.642501666843533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium [(2R,3S,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4935700215596843

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894221949103747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686727898823656

> <JCHEM_POLAR_SURFACE_AREA>
211.92999999999995

> <JCHEM_REFRACTIVITY>
54.7415

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium [(2R,3S,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-Fructose 1,6-bisphosphate trisodium

> <CAS>
38099-82-0

$$$$