Mrv0541 02231217352D          

 22 22  0  0  1  0            999 V2000
   -1.7086    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5076    3.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8112    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.5495    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.4340    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    2.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    2.7506    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
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04294

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4-,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=JFMKBQDEISBIPL-AZGQCCRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
27.960427015424177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
387.972550102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O13P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-3.8454603093333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
388.0968

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3024269721612631

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7371823179582542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.680853601911071

> <JCHEM_POLAR_SURFACE_AREA>
220.51

> <JCHEM_REFRACTIVITY>
64.9333

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate

$$$$