 
  Mrv1533006041521132D          
 
 17 18  0  0  1  0            999 V2000
   13.5056   -9.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8653   -9.6426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1874   -9.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6082  -10.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5267   -9.6078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7840  -10.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7409   -9.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1255   -9.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911   -9.9103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601   -9.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876  -10.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876   -9.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6546  -11.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0781  -10.3021    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9099   -9.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3361  -10.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3031  -11.0517    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  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 14  1  0  0  0  0
  4 16  1  6  0  0  0
  6 17  1  6  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004852

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]2OP(O)(=O)O[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
OXGUIUWFXGIWNM-TXICZTDVSA-N

> <FORMULA>
C5H10O10P2

> <MOLECULAR_WEIGHT>
292.073

> <EXACT_MASS>
291.974920518

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.278615144831434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3aR,5R,6R,6aR)-2,6-dihydroxy-2-oxo-tetrahydro-2H-2λ⁵-furo[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.6527985473333333

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.691496559433233

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0421745627044876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.702127883947399

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
47.9277

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,5R,6R,6aR)-2,6-dihydroxy-2-oxo-tetrahydro-2λ⁵-furo[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
