
 CHEMBL1089561

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.0725    9.5403    6.3377 C   0  0  0  0  0
    3.6518    7.7916    6.5603 S   0  0  0  0  0
    4.2620    7.1668    5.0063 C   0  0  0  0  0
    3.4583    6.2849    4.3772 N   0  0  0  0  0
    3.9955    5.8374    3.2321 C   0  0  0  0  0
    5.2162    6.2230    2.6972 C   0  0  0  0  0
    5.9698    7.1476    3.4377 C   0  0  0  0  0
    5.4627    7.6200    4.5943 N   0  0  0  0  0
    7.2101    7.6181    3.0279 N   0  0  0  0  0
    5.4454    5.6114    1.4867 N   0  0  0  0  0
    4.3908    4.8501    1.2978 C   0  0  0  0  0
    3.4932    4.9245    2.3406 N   0  0  0  0  0
    2.2637    4.1593    2.3697 C   0  0  0  0  0
    1.6794    3.6695    3.6886 C   0  0  0  0  0
    0.7888    4.8134    4.1402 C   0  0  0  0  0
    0.4529    5.5503    2.8310 C   0  0  0  0  0
    1.2203    4.9480    1.7629 O   0  0  0  0  0
   -1.0239    5.5890    2.4498 C   0  0  0  0  0
   -1.7279    6.3625    3.4042 O   0  0  0  0  0
   -3.3147    6.4589    3.2807 P   0  0  0  0  0
   -3.8570    6.8653    1.9547 O   0  0  0  0  0
   -3.7898    4.9856    3.6883 O   0  0  0  0  0
   -3.7748    7.3212    4.5248 O   0  0  0  0  0
   -3.5750    8.8578    4.8940 P   0  0  0  0  0
   -4.4131    9.2355    6.0819 O   0  0  0  0  0
   -1.8181    9.2683    5.0009 C   0  0  0  0  0
   -0.8050    8.2746    6.1237 P   0  0  0  0  0
   -0.8307    6.7827    5.9896 O   0  0  0  0  0
    0.7035    8.8211    6.0194 O   0  0  0  0  0
   -1.1381    8.6961    7.6367 O   0  0  0  0  0
   -1.0659    9.2416    3.3625 Cl  0  0  0  0  0
   -1.7095   11.0019    5.5369 Cl  0  0  0  0  0
   -4.1729    9.5986    3.5905 O   0  0  0  0  0
   -0.3304    4.2905    4.8519 O   0  0  0  0  0
    2.6209    3.2398    4.6594 O   0  0  0  0  0
    3.7424   10.0998    7.2173 H   0  0  0  0  0
    3.5609    9.9461    5.4600 H   0  0  0  0  0
    5.1512    9.6801    6.2297 H   0  0  0  0  0
    7.4525    8.5045    3.4483 H   0  0  0  0  0
    7.3810    7.4998    2.0353 H   0  0  0  0  0
    4.2183    4.2250    0.4300 H   0  0  0  0  0
    2.4377    3.2886    1.7247 H   0  0  0  0  0
    1.0402    2.8013    3.4780 H   0  0  0  0  0
    1.3007    5.4708    4.8442 H   0  0  0  0  0
    0.8150    6.5819    2.9243 H   0  0  0  0  0
   -1.4388    4.5765    2.3924 H   0  0  0  0  0
   -1.1432    6.0435    1.4597 H   0  0  0  0  0
   -4.6626    4.7745    3.3097 H   0  0  0  0  0
    1.3796    8.2341    6.4172 H   0  0  0  0  0
   -0.7445    8.1106    8.3118 H   0  0  0  0  0
   -5.1504    9.6315    3.5857 H   0  0  0  0  0
   -0.7670    5.0698    5.2688 H   0  0  0  0  0
    2.1275    3.1536    5.4974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 33  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 32  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 49  1  0  0  0
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 34 52  1  0  0  0
 35 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1089561

>  <PubChem CID>
46865887

>  <Formula>
C12H18Cl2N5O12P3S

>  <Molecular Weight>
620.180000

>  <IUPAC Name>
[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid

>  <XlogP>
-3.700

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O

>  <InChI Std. ID>
InChI=1S/C12H18Cl2N5O12P3S/c1-35-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(30-10)2-29-34(27,28)31-33(25,26)12(13,14)32(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
MOHYJRGMUYIJQQ-KQYNXXCUSA-N

