Mrv0541 02231217182D          

 16 16  0  0  1  0            999 V2000
    0.4936   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4981   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7366   -0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4936    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3414   -0.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  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  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03961

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=SFRQRNJMIIUYDI-RFZPGFLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69400210648759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
277.995655006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12O9P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocane-2,4-dione

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.8375990153333333

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
278.0909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2225208105292085

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8252549025773765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1252726743191577

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
49.083600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03961

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate

$$$$