Mrv1909 03192023152D          

 14 14  0  0  0  0            999 V2000
    0.3405    0.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6022   -0.6776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0080    0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -0.6776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1281   -1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9298   -1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    0.5238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  6  0  0  0
  6  8  1  1  0  0  0
  4  6  1  0  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04352

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
KTVPXOYAKDPRHY-TXICZTDVSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9186532079554481

> <JCHEM_AVERAGE_POLARIZABILITY>
18.289768379017048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248502666590342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222686661213393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6800845195803054

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04352

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-D-Ribose-5-phosphate

> <SYNONYMS>
5-O-phosphono-beta-D-ribofuranose; 5-O-phosphono-β-D-ribofuranose; β-D-ribofuranose 5-phosphate

$$$$