
 CHEMBL2368314

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.6326    0.2160   -0.5550 C   0  0  0  0  0
   -0.6213    0.8581    0.2569 N   0  0  0  0  0
    0.1063    1.8659   -0.3835 C   0  0  0  0  0
    0.3066    1.8282   -1.7277 N   0  0  0  0  0
    1.0427    2.7929   -2.3177 C   0  0  0  0  0
    1.6464    3.8364   -1.7188 N   0  0  0  0  0
    1.4136    3.8490   -0.3998 C   0  0  0  0  0
    0.6735    2.9393    0.3314 C   0  0  0  0  0
    0.6461    3.2995    1.6652 N   0  0  0  0  0
    1.3745    4.3976    1.7355 C   0  0  0  0  0
    1.8562    4.7702    0.5113 N   0  0  0  0  0
    2.7063    5.8939    0.1778 C   0  0  0  0  0
    2.0484    6.9021   -0.7531 C   0  0  0  0  0
    2.9065    8.1189   -0.5114 C   0  0  0  0  0
    3.0780    8.0439    1.0111 C   0  0  0  0  0
    3.0779    6.6359    1.3630 O   0  0  0  0  0
    4.2937    8.7640    1.6068 C   0  0  0  0  0
    5.5281    8.1895    1.2041 O   0  0  0  0  0
    6.6289    9.1391    0.5488 P   0  0  0  0  0
    6.3826    9.7212   -0.8038 O   0  0  0  0  0
    7.0479   10.1665    1.6906 O   0  0  0  0  0
    7.9264    8.2066    0.5567 O   0  0  0  0  0
    4.1464    7.9745   -1.1812 O   0  0  0  0  0
    4.2494    8.3305   -2.7381 P   0  0  0  0  0
    3.5715    7.4020   -3.6806 O   0  0  0  0  0
    3.7491    9.8390   -2.8680 O   0  0  0  0  0
    5.8180    8.5101   -2.9556 O   0  0  0  0  0
    1.2439    2.6684   -4.0771 S   0  0  0  0  0
    2.8369    1.8220   -4.0667 C   0  0  0  0  0
   -2.1378   -0.5510    0.0398 H   0  0  0  0  0
   -1.1972   -0.2847   -1.4268 H   0  0  0  0  0
   -2.3896    0.9338   -0.8897 H   0  0  0  0  0
   -0.9199    1.1698    1.1784 H   0  0  0  0  0
    1.5859    4.9537    2.6405 H   0  0  0  0  0
    3.6285    5.4835   -0.2514 H   0  0  0  0  0
    1.0157    7.1041   -0.4415 H   0  0  0  0  0
    2.0343    6.5584   -1.7890 H   0  0  0  0  0
    2.4273    9.0551   -0.8111 H   0  0  0  0  0
    2.1767    8.4599    1.4808 H   0  0  0  0  0
    4.2595    8.6781    2.6987 H   0  0  0  0  0
    4.2588    9.8292    1.3523 H   0  0  0  0  0
    7.8152    9.8147    2.1803 H   0  0  0  0  0
    7.9065    7.5746   -0.1878 H   0  0  0  0  0
    3.7080   10.0904   -3.8104 H   0  0  0  0  0
    6.1541    9.1581   -2.2874 H   0  0  0  0  0
    3.1645    1.6562   -5.0964 H   0  0  0  0  0
    2.7517    0.8513   -3.5698 H   0  0  0  0  0
    3.5940    2.4237   -3.5558 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 28 29  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2368314

>  <PubChem CID>
10743016

>  <Formula>
C12H19N5O9P2S

>  <Molecular Weight>
471.318000

>  <IUPAC Name>
[(2R,3S,5R)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-1.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)SC

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)SC

>  <InChI Std. ID>
InChI=1S/C12H19N5O9P2S/c1-13-10-9-11(16-12(15-10)29-2)17(5-14-9)8-3-6(26-28(21,22)23)7(25-8)4-24-27(18,19)20/h5-8H,3-4H2,1-2H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/t6-,7+,8+/m0/s1

>  <InChI Key>
LNUFPAGVJSFPHP-XLPZGREQSA-N

