Mrv0541 05041410582D          

 16 15  0  0  1  0            999 V2000
   -3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  1  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  5  7  1  1  0  0  0
 13  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02480

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@](O)(CBr)CCOP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m0/s1

> <INCHI_KEY>
YKAYCWPQDPILSA-YFKPBYRVSA-N

> <FORMULA>
C5H13BrO8P2

> <MOLECULAR_WEIGHT>
343.003

> <EXACT_MASS>
341.926903063

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4299365135962057

> <JCHEM_AVERAGE_POLARIZABILITY>
23.97520778350817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(3S)-4-bromo-3-hydroxy-3-methylbutoxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5037550069999996

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.220815987749599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7790519506230962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150844265603452

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
57.800000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02480

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02854

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-4-bromo-3-hydroxy-3-methylbutyl diphosphate

$$$$