
 CHEMBL2113469

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.1363    2.8388    6.0509 C   0  0  0  0  0
    5.3078    3.4369    5.2659 C   0  0  0  0  0
    6.6105    2.7612    5.7057 C   0  0  0  0  0
    5.0439    3.2955    3.7558 C   0  0  0  0  0
    6.2829    4.1932    2.7623 S   0  0  0  0  0
    5.6597    3.8041    1.0867 C   0  0  0  0  0
    6.5472    4.3136   -0.0565 C   0  0  0  0  0
    6.8201    5.8242   -0.1576 C   0  0  0  0  0
    8.0348    5.8333   -1.0696 C   0  0  0  0  0
    8.8099    4.6125   -0.5313 C   0  0  0  0  0
    7.8319    3.6537   -0.0526 O   0  0  0  0  0
    9.6927    3.9855   -1.4916 N   0  0  0  0  0
    9.6799    2.6911   -1.9361 C   0  0  0  0  0
   10.6319    2.4599   -2.8176 N   0  0  0  0  0
   11.3063    3.6600   -2.9376 C   0  0  0  0  0
   10.7277    4.6213   -2.1255 C   0  0  0  0  0
   11.0889    5.9065   -1.9902 N   0  0  0  0  0
   12.1636    6.1800   -2.7532 C   0  0  0  0  0
   12.8339    5.3521   -3.5795 N   0  0  0  0  0
   12.4278    4.0579   -3.6991 C   0  0  0  0  0
   13.1157    3.1743   -4.5183 N   0  0  0  0  0
   14.1633    3.6665   -5.3939 C   0  0  0  0  0
   15.1141    2.5303   -5.7672 C   0  0  0  0  0
   14.4585    1.8312   -6.9509 C   0  0  0  0  0
   13.5752    2.8768   -7.6252 C   0  0  0  0  0
   13.6214    4.1235   -6.7444 C   0  0  0  0  0
    7.5956    5.6752   -2.4246 O   0  0  0  0  0
    7.1918    6.4732    1.0547 O   0  0  0  0  0
    3.1985    3.3437    5.7960 H   0  0  0  0  0
    4.2921    2.9522    7.1290 H   0  0  0  0  0
    4.0172    1.7713    5.8360 H   0  0  0  0  0
    5.3660    4.5021    5.5245 H   0  0  0  0  0
    6.6124    1.6970    5.4456 H   0  0  0  0  0
    6.7405    2.8429    6.7904 H   0  0  0  0  0
    7.4854    3.2259    5.2418 H   0  0  0  0  0
    4.0592    3.7088    3.5125 H   0  0  0  0  0
    5.0529    2.2392    3.4656 H   0  0  0  0  0
    4.6571    4.2318    0.9881 H   0  0  0  0  0
    5.5850    2.7137    1.0163 H   0  0  0  0  0
    6.0671    3.9936   -0.9921 H   0  0  0  0  0
    5.9564    6.3495   -0.5776 H   0  0  0  0  0
    8.6200    6.7564   -0.9961 H   0  0  0  0  0
    9.4208    4.8884    0.3377 H   0  0  0  0  0
    8.9589    1.9619   -1.5843 H   0  0  0  0  0
   12.5405    7.1977   -2.6997 H   0  0  0  0  0
   12.5943    2.3397   -4.7651 H   0  0  0  0  0
   14.7368    4.4617   -4.9049 H   0  0  0  0  0
   15.3061    1.8374   -4.9413 H   0  0  0  0  0
   16.0774    2.9486   -6.0840 H   0  0  0  0  0
   15.2075    1.4255   -7.6389 H   0  0  0  0  0
   13.8437    0.9923   -6.6059 H   0  0  0  0  0
   13.9283    3.1041   -8.6372 H   0  0  0  0  0
   12.5500    2.5016   -7.7160 H   0  0  0  0  0
   14.3211    4.8427   -7.1891 H   0  0  0  0  0
   12.6442    4.6132   -6.6844 H   0  0  0  0  0
    8.3638    5.8810   -2.9926 H   0  0  0  0  0
    6.7795    6.0027    1.8066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 43  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
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 27 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113469

>  <PubChem CID>
71458067

>  <Formula>
C19H29N5O3S

>  <Molecular Weight>
407.533000

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

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3NC4CCCC4)O)O

>  <Isomeric SMILES>
CC(C)CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC4CCCC4)O)O

>  <InChI Std. ID>
InChI=1S/C19H29N5O3S/c1-11(2)7-28-8-13-15(25)16(26)19(27-13)24-10-22-14-17(20-9-21-18(14)24)23-12-5-3-4-6-12/h9-13,15-16,19,25-26H,3-8H2,1-2H3,(H,20,21,23)/t13-,15-,16-,19-/m1/s1

>  <InChI Key>
APJGWOVLAUZJKU-NVQRDWNXSA-N

