439236
  Mrv0541 02231216412D          

 14 14  0  0  1  0            999 V2000
    2.6150    1.0082    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    0.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -0.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8261   -0.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9060   -0.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5712   -0.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6907    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13  3  1  1  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000637

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
YXJDFQJKERBOBM-TXICZTDVSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.165952447471312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218897432342067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553760127282273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811597090040385

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.833800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribose 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
