
 CHEMBL1096742

 76 75  0  0  0  0  0  0  0  0999 V2000
    1.0262   -1.8538    6.3506 C   0  0  0  0  0
    2.3008   -2.6106    5.9919 C   0  0  0  0  0
    1.9896   -3.2826    4.6647 C   0  0  0  0  0
    1.1109   -2.2643    3.9360 C   0  0  0  0  0
    0.1958   -1.7690    5.0642 C   0  0  0  0  0
    1.8619   -1.1235    3.3992 N   0  0  0  0  0
    2.9097   -1.3768    2.5144 C   0  0  0  0  0
    3.8934   -0.4423    2.4783 N   0  0  0  0  0
    4.9104   -0.5946    1.6042 C   0  0  0  0  0
    5.0690   -1.5587    0.6822 N   0  0  0  0  0
    4.0569   -2.4414    0.7190 C   0  0  0  0  0
    2.9740   -2.4324    1.5825 C   0  0  0  0  0
    2.1188   -3.4711    1.3022 N   0  0  0  0  0
    2.6428   -4.0642    0.2511 C   0  0  0  0  0
    3.8529   -3.5240   -0.0968 N   0  0  0  0  0
    4.7640   -3.9745   -1.1282 C   0  0  0  0  0
    4.9877   -5.4962   -1.2809 C   0  0  0  0  0
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    3.0129   -2.4861   -6.3203 P   0  0  0  0  0
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    0.6757   -0.7276   -3.3088 P   0  0  0  0  0
   -0.0948    0.5521   -3.3342 O   0  0  0  0  0
    0.5598   -1.6383   -2.0156 O   0  0  0  0  0
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    4.2614   -6.3259   -0.3776 O   0  0  0  0  0
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    1.0000    0.0000    0.0000 N   0  0  0  0  0
    0.4651   -2.3846    7.1275 H   0  0  0  0  0
    1.2653   -0.8588    6.7393 H   0  0  0  0  0
    2.5893   -3.3316    6.7619 H   0  0  0  0  0
    3.1320   -1.9055    5.8705 H   0  0  0  0  0
    2.9028   -3.5660    4.1357 H   0  0  0  0  0
    1.4149   -4.2005    4.8426 H   0  0  0  0  0
    0.5084   -2.7203    3.1436 H   0  0  0  0  0
   -0.1892   -0.7574    4.8979 H   0  0  0  0  0
   -0.6686   -2.4384    5.1570 H   0  0  0  0  0
    2.2053   -0.4675    4.0980 H   0  0  0  0  0
    5.6827    0.1688    1.6375 H   0  0  0  0  0
    2.1949   -4.8986   -0.2746 H   0  0  0  0  0
    5.7341   -3.5012   -0.9359 H   0  0  0  0  0
    6.0503   -5.7296   -1.1402 H   0  0  0  0  0
    3.9905   -6.7080   -2.8251 H   0  0  0  0  0
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    3.4081   -5.1735   -5.1749 H   0  0  0  0  0
    4.7205   -3.9858   -4.9496 H   0  0  0  0  0
    1.5222   -3.7560   -7.2171 H   0  0  0  0  0
   -0.9263   -3.1479   -6.4045 H   0  0  0  0  0
    0.6468   -0.9811   -1.1872 H   0  0  0  0  0
    2.5578    0.0837   -2.7613 H   0  0  0  0  0
    6.1863   -5.0545   -3.5893 H   0  0  0  0  0
    4.7306   -6.3307    0.4773 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  5  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
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  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
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  4  5  1  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
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 15 16  1  0  0  0
 16 20  1  0  0  0
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 17 18  1  0  0  0
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 23 24  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
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 39 71  1  0  0  0
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 40 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1096742

>  <PubChem CID>
49797719

>  <Formula>
C15H36N9O13P3

>  <Molecular Weight>
643.424000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)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>
C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.N.N.N.N

>  <Isomeric SMILES>
C1CCC(C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.N.N.N.N

>  <InChI Std. ID>
InChI=1S/C15H24N5O13P3.4H3N/c21-11-9(5-30-35(26,27)33-36(28,29)32-34(23,24)25)31-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8;;;;/h6-9,11-12,15,21-22H,1-5H2,(H,26,27)(H,28,29)(H,16,17,19)(H2,23,24,25);4*1H3/t9-,11-,12-,15-;;;;/m1..../s1

>  <InChI Key>
HLTBXXMFICXFOB-GLBHFFKESA-N

