444571
  -OEChem-12021916533D

 38 40  0     1  0  0  0  0  0999 V2000
    2.3769   -2.5631   -0.7515 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    1.9231    1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.5239   -0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -0.4198    1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    3.9911   -0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.2833   -2.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -3.9933   -0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -2.4865   -0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    0.9514   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.9652    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.8306    0.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    2.0005   -1.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -0.7581    0.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -2.4456    1.6637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -0.1390   -0.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6999    0.6860    0.7459 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9894    0.2655    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7925    1.7490    0.7088 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1434    2.6415   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    0.2705    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    2.0111   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    0.9056   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.3966   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -1.3139    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.1559   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.2018    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.0628   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    2.0735    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.4281   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    2.5312   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -0.1030    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    2.7431   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -1.3085    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    4.0751    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -2.7485   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -4.8100   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -2.8635    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -2.8968    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 23  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 33  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WTIFIAZWCCBCGE-UUOKFMHZSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
WTIFIAZWCCBCGE-UUOKFMHZSA-N

> <FORMULA>
C10H14N5O8P

> <MOLECULAR_WEIGHT>
363.2206

> <EXACT_MASS>
363.057998961

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.556697164275704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.3248031398492106

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.716908100889141

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9151620473802056

> <JCHEM_PKA_STRONGEST_BASIC>
0.28915124847332085

> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999997

> <JCHEM_REFRACTIVITY>
75.49399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$