
 CHEMBL1097652

 59 62  0  0  0  0  0  0  0  0999 V2000
    6.3387   -4.9887    2.7656 C   0  0  0  0  0
    5.7883   -3.7087    2.6955 C   0  0  0  0  0
    6.3694   -2.7418    1.8724 C   0  0  0  0  0
    7.5031   -3.0555    1.1195 C   0  0  0  0  0
    8.0494   -4.3399    1.1865 C   0  0  0  0  0
    7.4676   -5.3054    2.0101 C   0  0  0  0  0
    8.1163   -2.0619    0.2977 C   0  0  0  0  0
    8.6644   -1.2331   -0.3829 C   0  0  0  0  0
    9.3501   -0.2756   -1.1833 C   0  0  0  0  0
    9.1770    1.0187   -0.8331 N   0  0  0  0  0
    9.8881    1.8228   -1.6418 C   0  0  0  0  0
   10.7050    1.4376   -2.6947 C   0  0  0  0  0
   10.8036    0.0603   -2.9515 C   0  0  0  0  0
   10.1180   -0.7962   -2.1659 N   0  0  0  0  0
   11.6002   -0.4638   -3.9633 N   0  0  0  0  0
   11.2956    2.5297   -3.2910 N   0  0  0  0  0
   10.8268    3.5626   -2.6240 C   0  0  0  0  0
    9.9765    3.1870   -1.6144 N   0  0  0  0  0
    9.2966    4.0753   -0.6987 C   0  0  0  0  0
   10.1934    4.7311    0.3728 C   0  0  0  0  0
    9.5530    6.1046    0.5065 C   0  0  0  0  0
    9.1316    6.3887   -0.9424 C   0  0  0  0  0
    8.6674    5.1310   -1.4674 O   0  0  0  0  0
    8.0662    7.4638   -1.1505 C   0  0  0  0  0
    6.9423    7.2257   -0.3116 O   0  0  0  0  0
    5.7266    8.2738   -0.4122 P   0  0  0  0  0
    6.1165    9.7070   -0.2323 O   0  0  0  0  0
    5.0550    7.9203   -1.8174 O   0  0  0  0  0
    4.6954    7.7153    0.6602 O   0  0  0  0  0
    3.3084    8.4560    0.8734 P   0  0  0  0  0
    2.5393    8.5841   -0.4061 O   0  0  0  0  0
    2.5260    7.5435    1.9270 O   0  0  0  0  0
    3.5647    9.8274    1.6070 O   0  0  0  0  0
    4.5234   10.2282    2.7900 P   0  0  0  0  0
    4.5559   11.6744    3.1467 O   0  0  0  0  0
    4.0997    9.3064    4.0176 O   0  0  0  0  0
    5.9568    9.6499    2.4018 O   0  0  0  0  0
    8.4829    6.0006    1.4410 O   0  0  0  0  0
   11.5537    4.9029   -0.0391 O   0  0  0  0  0
    5.8880   -5.7396    3.4095 H   0  0  0  0  0
    4.9083   -3.4624    3.2839 H   0  0  0  0  0
    5.9364   -1.7458    1.8260 H   0  0  0  0  0
    8.9313   -4.5935    0.6028 H   0  0  0  0  0
    7.8966   -6.3025    2.0640 H   0  0  0  0  0
   11.8659   -1.4224   -3.7807 H   0  0  0  0  0
   12.3268    0.1763   -4.2666 H   0  0  0  0  0
   11.0739    4.5992   -2.8154 H   0  0  0  0  0
    8.4766    3.5271   -0.2205 H   0  0  0  0  0
   10.1840    4.1412    1.2959 H   0  0  0  0  0
   10.2456    6.8734    0.8641 H   0  0  0  0  0
   10.0129    6.6575   -1.5390 H   0  0  0  0  0
    7.7285    7.4580   -2.1925 H   0  0  0  0  0
    8.4814    8.4481   -0.9125 H   0  0  0  0  0
    4.2237    8.4094   -1.9926 H   0  0  0  0  0
    1.5751    7.4848    1.7199 H   0  0  0  0  0
    4.4364    9.6694    4.8574 H   0  0  0  0  0
    6.3813   10.1968    1.7027 H   0  0  0  0  0
    7.6622    6.3133    1.0086 H   0  0  0  0  0
   12.0827    5.0315    0.7704 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  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 42  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
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 16 17  2  0  0  0
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 17 47  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
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 33 34  1  0  0  0
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 34 36  1  0  0  0
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 37 57  1  0  0  0
 38 58  1  0  0  0
 39 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1097652

>  <PubChem CID>
11433866

>  <Formula>
C18H20N5O13P3

>  <Molecular Weight>
607.301000

>  <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

>  <XlogP>
-3.700

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C18H20N5O13P3/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)/t11-,14-,15-,18-/m1/s1

>  <InChI Key>
NQKWOKYIYHENJD-XKLVTHTNSA-N

