IPR
  Mrv0541 02231216152D          

 14 13  0  0  0  0            999 V2000
   -2.5432    0.0255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -0.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    0.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.0255    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7019   -0.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02508

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCO[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
IPFXNYPSBSIFOB-UHFFFAOYSA-N

> <FORMULA>
C5H14O7P2

> <MOLECULAR_WEIGHT>
248.108

> <EXACT_MASS>
248.021475826

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4299337803520777

> <JCHEM_AVERAGE_POLARIZABILITY>
19.881370068400315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy(3-methylbutoxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.5469765320000002

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2212001821892633

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.779314784334345

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
48.4293

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02508

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01922

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isopentyl Pyrophosphate

$$$$