Mrv0541 02231217272D          

 14 14  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  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
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  0  0  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
   -0.8843    0.8843    0.0000 O   0  0  0  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
    0.5678    1.9393    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  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04127

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m1/s1

> <INCHI_KEY>
InChIKey=KTVPXOYAKDPRHY-MBMOQRBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.230959017873822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
230.01915384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
230.1098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248502666590342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2226866612133929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.680084519580305

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-D-Arabinofuranose-5'-Phosphate

$$$$