
 CHEMBL608800

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.2088   -0.2943   -2.0336 C   0  0  0  0  0
    0.8224   -1.5467   -2.1794 C   0  0  0  0  0
    0.2100   -2.6819   -1.6558 C   0  0  0  0  0
   -1.0056   -2.5700   -0.9925 C   0  0  0  0  0
   -1.6084   -1.3151   -0.8530 C   0  0  0  0  0
   -1.0179   -0.1529   -1.3643 C   0  0  0  0  0
   -1.5920    1.1237   -1.2545 N   0  0  0  0  0
   -2.7921    1.5703   -0.6790 C   0  0  0  0  0
   -3.6935    0.7156   -0.1175 N   0  0  0  0  0
   -4.8252    1.1977    0.4292 C   0  0  0  0  0
   -5.2195    2.4815    0.5161 N   0  0  0  0  0
   -4.3182    3.2930   -0.0573 C   0  0  0  0  0
   -3.1188    2.9430   -0.6551 C   0  0  0  0  0
   -2.4629    4.0701   -1.1125 N   0  0  0  0  0
   -3.2554    5.0769   -0.7951 C   0  0  0  0  0
   -4.3870    4.6553   -0.1526 N   0  0  0  0  0
   -5.4918    5.4490    0.3442 C   0  0  0  0  0
   -5.7677    5.3047    1.8554 C   0  0  0  0  0
   -6.4301    6.6404    2.1371 C   0  0  0  0  0
   -5.5411    7.5730    1.3026 C   0  0  0  0  0
   -5.2602    6.8584    0.0740 O   0  0  0  0  0
   -6.1433    8.9372    0.9813 C   0  0  0  0  0
   -7.3985    8.7931    0.3155 O   0  0  0  0  0
   -7.7832    6.5688    1.6818 O   0  0  0  0  0
   -4.5743    5.2094    2.6448 O   0  0  0  0  0
    1.1049   -4.5438   -1.8631 I   0  0  0  0  0
    0.7069    0.5759   -2.4546 H   0  0  0  0  0
    1.7719   -1.6167   -2.7026 H   0  0  0  0  0
   -1.5048   -3.4408   -0.5761 H   0  0  0  0  0
   -2.5560   -1.2757   -0.3277 H   0  0  0  0  0
   -1.0462    1.8942   -1.6251 H   0  0  0  0  0
   -5.4974    0.4589    0.8542 H   0  0  0  0  0
   -3.0580    6.1217   -1.0057 H   0  0  0  0  0
   -6.3761    5.1670   -0.2409 H   0  0  0  0  0
   -6.4113    4.4482    2.0813 H   0  0  0  0  0
   -6.4274    6.9218    3.1945 H   0  0  0  0  0
   -4.5764    7.7229    1.8031 H   0  0  0  0  0
   -5.4834    9.5119    0.3239 H   0  0  0  0  0
   -6.3128    9.5089    1.8985 H   0  0  0  0  0
   -7.1966    8.3712   -0.5433 H   0  0  0  0  0
   -8.0604    7.4733    1.4186 H   0  0  0  0  0
   -4.2771    4.2804    2.5967 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
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 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
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 18 19  1  0  0  0
 18 25  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 37  1  0  0  0
 22 23  1  0  0  0
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 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608800

>  <PubChem CID>
10434820

>  <Formula>
C16H16IN5O4

>  <Molecular Weight>
469.239000

>  <IUPAC Name>
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-iodoanilino)purin-9-yl]oxolane-3,4-diol

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)I

>  <Isomeric SMILES>
C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)I

>  <InChI Std. ID>
InChI=1S/C16H16IN5O4/c17-8-1-3-9(4-2-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1

>  <InChI Key>
WDGFDTMMTJGMAN-AARXTDBFSA-N

