Mrv0541 03311515082D          

 14 14  0  0  0  0            999 V2000
   -0.7366    0.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -1.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -0.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.2272    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -0.1766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6016    0.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -1.1011    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  8  1  0  0  0  0
  4  7  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2  12  -1  14  -1
M  END
> <DATABASE_ID>
M2MDB006331

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1OC(COP([O-])([O-])=O)C(O)C1O

> <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)/p-2

> <INCHI_KEY>
KTVPXOYAKDPRHY-UHFFFAOYSA-L

> <FORMULA>
C5H9O8P

> <MOLECULAR_WEIGHT>
228.094

> <EXACT_MASS>
228.004601408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.706249828411643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxyoxolan-2-yl)methyl phosphate

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248502666590346

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2226866612133929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.680084519580305

> <JCHEM_POLAR_SURFACE_AREA>
142.34

> <JCHEM_REFRACTIVITY>
38.5904

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxyoxolan-2-yl)methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24214

> <GENERIC_NAME>
D-ribofuranose 5-phosphate

$$$$