
 CHEMBL1097652

 75 74  0  0  0  0  0  0  0  0999 V2000
   -1.9209    1.3851   -4.8630 C   0  0  0  0  0
   -0.8240    2.0845   -5.3686 C   0  0  0  0  0
    0.4679    1.7588   -4.9484 C   0  0  0  0  0
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   -1.7290    0.3677   -3.9285 C   0  0  0  0  0
    1.9726    0.4115   -3.5532 C   0  0  0  0  0
    3.0423    0.1726   -3.0613 C   0  0  0  0  0
    4.2771    0.0080   -2.3757 C   0  0  0  0  0
    4.9646    1.1474   -2.2059 N   0  0  0  0  0
    6.0933    0.9555   -1.5118 C   0  0  0  0  0
    6.5349   -0.2442   -0.9813 C   0  0  0  0  0
    5.7171   -1.3690   -1.1973 C   0  0  0  0  0
    4.5782   -1.2193   -1.9105 N   0  0  0  0  0
    6.0238   -2.6361   -0.7148 N   0  0  0  0  0
    7.7313   -0.0707   -0.3219 N   0  0  0  0  0
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    8.5052    4.3858   -4.5727 O   0  0  0  0  0
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    1.0000    0.0000    0.0000 N   0  0  0  0  0
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    1.0000    0.0000    0.0000 N   0  0  0  0  0
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   -0.9743    2.8852   -6.0874 H   0  0  0  0  0
    1.3166    2.3128   -5.3403 H   0  0  0  0  0
   -0.2902   -0.7176   -2.7387 H   0  0  0  0  0
   -2.5779   -0.1728   -3.5194 H   0  0  0  0  0
    5.5481   -3.3593   -1.2412 H   0  0  0  0  0
    7.0126   -2.7676   -0.5319 H   0  0  0  0  0
    8.8694    1.7102   -0.0270 H   0  0  0  0  0
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    8.2352    4.9696   -2.1184 H   0  0  0  0  0
    8.1869    2.5032   -3.8889 H   0  0  0  0  0
    5.9248    2.6277   -4.0140 H   0  0  0  0  0
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    6.0315    8.8966   -3.4736 H   0  0  0  0  0
    6.3725    8.1706   -9.3037 H   0  0  0  0  0
    2.7681    6.5257   -5.5286 H   0  0  0  0  0
    0.9429    7.4338   -8.3612 H   0  0  0  0  0
    8.1427    5.2854   -4.4503 H   0  0  0  0  0
   10.1197    3.6803   -2.5658 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
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    0.6595    0.9615    0.0000 H   0  0  0  0  0
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    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  2  0  0  0
  1  6  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  3  4  2  0  0  0
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  4  7  1  0  0  0
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  7  8  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1097652

>  <PubChem CID>
11433865

>  <Formula>
C18H32N9O13P3

>  <Molecular Weight>
675.425000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
C1=CC=C(C=C1)C#CC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.N.N.N.N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C#CC2=NC3=C(C(=N2)N)N=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/C18H20N5O13P3.4H3N/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(25)14(24)11(34-18)8-33-38(29,30)36-39(31,32)35-37(26,27)28;;;;/h1-5,9,11,14-15,18,24-25H,8H2,(H,29,30)(H,31,32)(H2,19,21,22)(H2,26,27,28);4*1H3/t11-,14-,15-,18-;;;;/m1..../s1

>  <InChI Key>
WZEZLTFBDDXDIH-YCLZTDOVSA-N

