Mrv1718010011815102D          

 22 22  0  0  0  0            999 V2000
   -0.3571    0.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    0.1860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0484   -0.6196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0245    0.1860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7765   -0.6196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5402   -1.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -1.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    1.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.4410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    0.0285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -0.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    0.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  8  1  1  0  0  0
  4  5  1  0  0  0  0
  5  7  1  6  0  0  0
  8 10  1  0  0  0  0
 12  9  2  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01632

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
PQGCEDQWHSBAJP-TXICZTDVSA-N

> <FORMULA>
C5H13O14P3

> <MOLECULAR_WEIGHT>
390.0696

> <EXACT_MASS>
389.95181466

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.459895654699924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-2.971134817666666

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7946491011714985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0892767445547737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6809081734732274

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998

> <JCHEM_REFRACTIVITY>
62.579600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoribosylpyrophosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01632

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02663

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
5-O-phosphono-alpha-D-ribofuranosyl diphosphate

> <SYNONYMS>
5-O-phosphono-α-D-ribofuranosyl diphosphate; 5-Phospho-alpha-D-ribose 1-diphosphate; 5-Phosphoribosyl 1-pyrophosphate; 5-Phosphoribosyl diphosphate; Phosphoribosyl pyrophosphate; Phosphoribosylpyrophosphate; PRib-PP; PRPP; α-D-ribofuranose 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)

$$$$