5289588
  -OEChem-11261916393D

 38 40  0     1  0  0  0  0  0999 V2000
    4.8029    1.4646    0.1157 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -0.7654    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450   -2.7202   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.7140    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    0.3340    0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    3.0471   -0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    2.1821   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    0.5952   -0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    2.3884    1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -1.4097    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    0.0669    0.1609 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3875    2.1223   -0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.9093    0.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.7997    0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -1.8413   -0.8692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0108   -1.1189    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6411   -2.5568   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3010   -1.5341    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2249   -0.5785   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    0.1156    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.2919   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    1.4282   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    1.7745   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -0.4622    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -1.1281   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -1.7740    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.8802   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -2.0054    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -0.0117   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -1.1360   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    1.5718   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -2.1863   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -4.1208    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    3.1127   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    3.6104   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    2.9607   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    1.0496   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2029   -0.9365    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 24  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  2  0  0  0  0
 14 24  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 31  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DB02309

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[N+]1=CNC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H4,12,13,17,18,19,20,21)/p+1/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
XHDARDSMKMUDDI-UUOKFMHZSA-O

> <FORMULA>
C10H14N4O9P

> <MOLECULAR_WEIGHT>
365.214

> <EXACT_MASS>
365.049291465

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.65781842046467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-9lambda5-purin-9-ylium

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-6.167751871471745

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3532628997927256

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1804101858026144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7320184971466444

> <JCHEM_POLAR_SURFACE_AREA>
194.32

> <JCHEM_REFRACTIVITY>
73.3774

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$