
  Mrv0541 10211208292D          

 16 16  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  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
    0.5678    1.9393    0.0000 O   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
   -2.6251    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  7  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  1  0  0  0
 16  5  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000230

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C1(O)C[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1

> <INCHI_KEY>
KKZFLSZAWCYPOC-PYHARJCCSA-N

> <FORMULA>
C5H11O7P

> <MOLECULAR_WEIGHT>
214.1104

> <EXACT_MASS>
214.024239218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.19955265730495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-1.5251322443333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.255762605408527

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2299449119892785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2560418070675405

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
39.3231

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
