Mrv0541 05041409242D          

 26 26  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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
    0.1553   -0.1553    0.0000 C   0  0  1  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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -3.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
    0.7941   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.9975    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    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
    1.7951   -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
    0.5298   -0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  1  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  6  0  0  0
 17  2  1  0  0  0  0
  4 18  1  6  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
  3 23  1  6  0  0  0
  4 24  1  1  0  0  0
  5 25  1  1  0  0  0
  6 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03942

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
OICBXEWBKALHHB-MOJAZDJTSA-N

> <FORMULA>
C6H15O13P3

> <MOLECULAR_WEIGHT>
388.0968

> <EXACT_MASS>
387.972550102

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.2384616950482945

> <JCHEM_AVERAGE_POLARIZABILITY>
28.35436767000228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(1S,2R,3R,4R)-2,3-dihydroxy-4-[(phosphonooxy)methyl]cyclopentyl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.0127620210000003

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.0363418805307987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4488196178122983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3231609622256584

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
66.3177

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03942

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02523

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxylic PRPP

> <SYNONYMS>
CPRPP

$$$$