448381
  -OEChem-12021918373D

 44 45  0     1  0  0  0  0  0999 V2000
   -1.8501    2.4022   -1.1256 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0306    0.8365    0.8215 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5103   -2.0224    0.2719 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.1885    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    3.2093    1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    2.3787   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -1.8794    1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    3.9721   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.5141   -2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.4471   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -4.4599   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    0.8987    1.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    0.6335    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -2.6709   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -2.1154    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -2.6207    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.8377    0.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -3.1627   -0.1204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    2.1488   -0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    2.6930   -0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7556    2.5068    0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6177    1.2841   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.4577    0.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7289    2.5718   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.9464    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.9973   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -2.1631   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -3.3727   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    3.3757   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    3.2140    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    1.0270   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.1266   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.3561    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    1.8235   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    3.5592   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    4.0943    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.1293   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -3.9747    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -2.2518   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    2.2933   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    4.3192   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    0.2220    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -3.6473   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -2.9761    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 41  1  0  0  0  0
 11 28  2  0  0  0  0
 12 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01965

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(P(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)N([H])C1=O)P(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
XZLLMTSKYYYJLH-SHYZEUOFSA-N

> <FORMULA>
C9H16N3O13P3

> <MOLECULAR_WEIGHT>
467.1569

> <EXACT_MASS>
466.989597149

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07239047133152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-3.2109276719999995

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.2404523020339264

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5822280806345032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240321944396784

> <JCHEM_POLAR_SURFACE_AREA>
241.48999999999998

> <JCHEM_REFRACTIVITY>
85.62339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolipram

> <JCHEM_VEBER_RULE>
0

$$$$