
  Mrv0541 08131209042D          

 17 17  0  0  0  0            999 V2000
    0.1260    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9000    2.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -0.4574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8657   -1.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.4574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1260   -1.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    1.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  6  0  0  0
  5  3  1  1  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  4  7  1  6  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
  4 17  1  1  0  0  0
M  CHG  2   8  -1  10  -1
M  END
> <DATABASE_ID>
M2MDB000611

> <DATABASE_NAME>
M2MDB

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

> <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)/p-2/t4-,5+/m1/s1

> <INCHI_KEY>
SFRQRNJMIIUYDI-UHNVWZDZSA-L

> <FORMULA>
C5H10O9P2

> <MOLECULAR_WEIGHT>
276.075

> <EXACT_MASS>
275.980004942

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.845481956711218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7R)-7-hydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2λ⁵,4λ⁵-trioxadiphosphocane-2,4-bis(olate)

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.8375990153333333

> <ALOGPS_LOGS>
-0.76

> <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>
148.40999999999997

> <JCHEM_REFRACTIVITY>
46.8402

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R)-7-hydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2λ⁵,4λ⁵-trioxadiphosphocane-2,4-bis(olate)

> <JCHEM_VEBER_RULE>
0

$$$$
