Mrv0541 05041410372D          

 16 16  0  0  1  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    0.1553   -0.1553    0.0000 C   0  0  2  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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    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
   -0.6596   -0.0262    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
  3  1  1  0  0  0  0
  4  2  1  6  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  6  0  0  0
 11  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  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 12  1  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  1  0  0  0
  5 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03936

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CO[C@]([H])(COP(O)(O)=O)[C@]1([H])O

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

> <INCHI_KEY>
CYZZKTRFOOKUMT-VPENINKCSA-N

> <FORMULA>
C5H11O7P

> <MOLECULAR_WEIGHT>
214.1104

> <EXACT_MASS>
214.024239218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9170839764066725

> <JCHEM_AVERAGE_POLARIZABILITY>
17.380211043342705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-2.061546365666666

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2572571965256385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.231440742508718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5223157958751607

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
39.8039

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03936

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-Ribofuranose-5'-Phosphate

$$$$