Mrv1533005141512332D          

 22 22  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6783    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.9119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7941   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.9975    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -3.4824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9464   -2.5126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 21  1  0  0  0  0
M  CHG  5   5  -1   6  -1  13  -1  17  -1  18  -1
M  END
> <DATABASE_ID>
CHEM042075

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C(OP([O-])(=O)OP([O-])([O-])=O)OC1COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5

> <INCHI_KEY>
PQGCEDQWHSBAJP-UHFFFAOYSA-I

> <FORMULA>
C5H8O14P3

> <MOLECULAR_WEIGHT>
385.029

> <EXACT_MASS>
384.915433831

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.709282871691514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.971134817666666

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7946491011714985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0892767445547742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6809081734732274

> <JCHEM_POLAR_SURFACE_AREA>
243.89

> <JCHEM_REFRACTIVITY>
56.97110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-phospho-α-D-ribose 1-diphosphate

$$$$