
 CHEMBL608798

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.6331    7.0804    1.2726 C   0  0  0  0  0
   -0.5878    7.8115    0.4407 C   0  0  0  0  0
    0.6696    7.0473    0.0967 C   0  0  0  0  0
    0.8894    5.7100    0.4382 C   0  0  0  0  0
    2.0812    5.0663    0.0774 C   0  0  0  0  0
    3.0869    5.7331   -0.6348 C   0  0  0  0  0
    2.8697    7.0733   -0.9567 C   0  0  0  0  0
    1.6767    7.7182   -0.6102 C   0  0  0  0  0
    4.2810    5.0574   -0.9152 N   0  0  0  0  0
    5.5623    5.5221   -1.2392 C   0  0  0  0  0
    5.9168    6.8342   -1.1323 N   0  0  0  0  0
    7.1874    7.1991   -1.3974 C   0  0  0  0  0
    8.2182    6.4152   -1.7693 N   0  0  0  0  0
    7.8256    5.1370   -1.8814 C   0  0  0  0  0
    6.5654    4.6176   -1.6387 C   0  0  0  0  0
    6.5551    3.2510   -1.8337 N   0  0  0  0  0
    7.7876    2.9536   -2.1951 C   0  0  0  0  0
    8.5944    4.0593   -2.2265 N   0  0  0  0  0
   10.0037    4.1212   -2.5523 C   0  0  0  0  0
   10.9038    4.7016   -1.4415 C   0  0  0  0  0
   12.2124    3.9983   -1.7543 C   0  0  0  0  0
   11.6990    2.5907   -2.0831 C   0  0  0  0  0
   10.4968    2.7883   -2.8645 O   0  0  0  0  0
   12.6694    1.6992   -2.8509 C   0  0  0  0  0
   13.0660    2.3212   -4.0738 O   0  0  0  0  0
   12.8213    4.6632   -2.8635 O   0  0  0  0  0
   10.4905    4.3289   -0.1196 O   0  0  0  0  0
   -2.4880    7.7380    1.4614 H   0  0  0  0  0
   -1.2269    6.7723    2.2417 H   0  0  0  0  0
   -2.0053    6.1906    0.7540 H   0  0  0  0  0
   -0.2970    8.7187    0.9853 H   0  0  0  0  0
   -1.0588    8.1304   -0.4975 H   0  0  0  0  0
    0.1499    5.1420    0.9955 H   0  0  0  0  0
    2.2233    4.0311    0.3784 H   0  0  0  0  0
    3.6177    7.6367   -1.5065 H   0  0  0  0  0
    1.5437    8.7593   -0.8972 H   0  0  0  0  0
    4.2205    4.0450   -0.9505 H   0  0  0  0  0
    7.4057    8.2579   -1.2895 H   0  0  0  0  0
    8.1467    1.9612   -2.4400 H   0  0  0  0  0
   10.0960    4.7056   -3.4759 H   0  0  0  0  0
   10.9757    5.7928   -1.4948 H   0  0  0  0  0
   12.9183    3.9842   -0.9185 H   0  0  0  0  0
   11.3963    2.0727   -1.1643 H   0  0  0  0  0
   12.2045    0.7405   -3.1026 H   0  0  0  0  0
   13.5704    1.5098   -2.2601 H   0  0  0  0  0
   12.2539    2.3799   -4.6157 H   0  0  0  0  0
   13.3491    3.9994   -3.3585 H   0  0  0  0  0
    9.7644    4.9327    0.1302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
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 15 16  1  0  0  0
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 19 23  1  0  0  0
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 20 21  1  0  0  0
 20 27  1  0  0  0
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 21 22  1  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608798

>  <PubChem CID>
46877115

>  <Formula>
C18H21N5O4

>  <Molecular Weight>
371.397000

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

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C18H21N5O4/c1-2-10-3-5-11(6-4-10)22-16-13-17(20-8-19-16)23(9-21-13)18-15(26)14(25)12(7-24)27-18/h3-6,8-9,12,14-15,18,24-26H,2,7H2,1H3,(H,19,20,22)/t12-,14-,15-,18?/m1/s1

>  <InChI Key>
FXHOLBKPEQYDBA-PZGKNFOESA-N

