Mrv0541 02231217182D          

 22 22  0  0  1  0            999 V2000
   -0.1507   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.0745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -1.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.0945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 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
 11 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03942

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=OICBXEWBKALHHB-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.551059688720258

> <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>
{[(1S,2S,3R,4R)-2,3-dihydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}cyclopentyl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.0127620210000003

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
388.0968

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.0254998986428494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4488196178122994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.323160962225658

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
66.3177

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3R,4R)-2,3-dihydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}cyclopentyl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03942

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxylic PRPP

$$$$