
 CHEMBL1098083

 66 64  0  0  0  0  0  0  0  0999 V2000
    5.2856   -0.5334   -2.4271 C   0  0  0  0  0
    4.4654    0.1980   -1.4760 N   0  0  0  0  0
    5.0036    1.4297   -1.0733 C   0  0  0  0  0
    6.3240    1.7128   -1.2330 N   0  0  0  0  0
    6.7623    2.9370   -0.8793 C   0  0  0  0  0
    6.0702    3.9843   -0.3891 N   0  0  0  0  0
    4.7798    3.6506   -0.2299 C   0  0  0  0  0
    4.1889    2.4286   -0.5032 C   0  0  0  0  0
    2.8575    2.4452   -0.1551 N   0  0  0  0  0
    2.6300    3.6729    0.2617 C   0  0  0  0  0
    3.7538    4.4494    0.1909 N   0  0  0  0  0
    3.8533    5.8571    0.4980 C   0  0  0  0  0
    4.3941    6.7602   -0.6306 C   0  0  0  0  0
    3.6337    8.0542   -0.3543 C   0  0  0  0  0
    2.2591    7.4875   -0.0108 C   0  0  0  0  0
    2.5407    6.3677    0.8579 O   0  0  0  0  0
    1.2797    8.4407    0.6660 C   0  0  0  0  0
    0.0314    7.8250    0.9792 O   0  0  0  0  0
   -0.9469    7.2682   -0.1709 P   0  0  0  0  0
   -2.3405    7.0213    0.2972 O   0  0  0  0  0
   -0.8901    8.4387   -1.2615 O   0  0  0  0  0
   -0.1927    6.0357   -0.8093 O   0  0  0  0  0
   -0.5378    5.2373   -2.1346 P   0  0  0  0  0
   -1.9409    4.7711   -2.2755 O   0  0  0  0  0
   -0.0689    6.2365   -3.2968 O   0  0  0  0  0
    0.5863    4.1040   -2.1534 O   0  0  0  0  0
    0.7855    3.1163   -3.3728 P   0  0  0  0  0
    0.5913    3.7321   -4.7200 O   0  0  0  0  0
    2.2845    2.5792   -3.2147 O   0  0  0  0  0
   -0.0476    1.7941   -3.0701 O   0  0  0  0  0
    4.2265    8.7652    0.7299 O   0  0  0  0  0
    4.0340    6.2795   -1.9347 O   0  0  0  0  0
    8.4312    3.2236   -1.1310 Cl  0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    4.7211   -1.3897   -2.8088 H   0  0  0  0  0
    6.1931   -0.9213   -1.9509 H   0  0  0  0  0
    5.5645    0.0871   -3.2872 H   0  0  0  0  0
    3.5042    0.3352   -1.8045 H   0  0  0  0  0
    1.6761    4.0563    0.6016 H   0  0  0  0  0
    4.4708    5.9472    1.3994 H   0  0  0  0  0
    5.4827    6.8557   -0.5770 H   0  0  0  0  0
    3.5887    8.7183   -1.2226 H   0  0  0  0  0
    1.8171    7.0882   -0.9268 H   0  0  0  0  0
    1.1033    9.3288    0.0513 H   0  0  0  0  0
    1.6886    8.7789    1.6236 H   0  0  0  0  0
   -1.6880    8.9982   -1.1821 H   0  0  0  0  0
   -0.3442    5.9118   -4.1813 H   0  0  0  0  0
    2.8916    3.0575   -3.8100 H   0  0  0  0  0
    0.3535    1.1667   -2.4220 H   0  0  0  0  0
    3.9694    8.3484    1.5734 H   0  0  0  0  0
    4.5385    6.8034   -2.5847 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  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 33  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 42  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 17 48  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
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 22 23  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 34 55  1  0  0  0
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 34 57  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
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 37 64  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1098083

>  <PubChem CID>
46222213

>  <Formula>
C11H29ClN9O13P3

>  <Molecular Weight>
623.774000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Cl.N.N.N.N

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

>  <InChI Std. ID>
InChI=1S/C11H17ClN5O13P3.4H3N/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(19)6(18)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22;;;;/h3-4,6-7,10,18-19H,2H2,1H3,(H,23,24)(H,25,26)(H,13,15,16)(H2,20,21,22);4*1H3/t4-,6-,7-,10-;;;;/m1..../s1

>  <InChI Key>
WUAFZHKHKNPRCP-KWIZKVQNSA-N

