
  Mrv0541 02241203502D          

 15 15  0  0  1  0            999 V2000
   13.0464   -5.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308   -4.6492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0464   -5.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3511   -5.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117   -5.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6953   -6.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3511   -5.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997   -4.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807   -5.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6100   -5.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3398   -5.0588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3355   -4.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006   -5.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3355   -5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  1  0  0  0
  1  2  1  0  0  0  0
  5 11  1  6  0  0  0
  1  3  2  0  0  0  0
  9 12  1  0  0  0  0
  1  4  1  0  0  0  0
 12 13  1  0  0  0  0
  2  5  1  0  0  0  0
 12 14  1  0  0  0  0
  3  6  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000829

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1

> <INCHI_KEY>
HFYBTHCYPKEDQQ-RITPCOANSA-N

> <FORMULA>
C6H11N2O6P

> <MOLECULAR_WEIGHT>
238.1351

> <EXACT_MASS>
238.035472606

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78685136615259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.2779145684391855

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5993663135356275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.482402993615492

> <JCHEM_PKA_STRONGEST_BASIC>
5.78529472668903

> <JCHEM_POLAR_SURFACE_AREA>
135.9

> <JCHEM_REFRACTIVITY>
48.1795

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
