
 CHEMBL608888

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.8086    7.2139   -0.2393 C   0  0  0  0  0
    2.2879    7.0746   -0.5595 C   0  0  0  0  0
    2.9103    5.8718    0.1512 C   0  0  0  0  0
    4.4052    5.7682   -0.1584 C   0  0  0  0  0
    5.0578    4.5943    0.5767 C   0  0  0  0  0
    6.5416    4.4237    0.2350 C   0  0  0  0  0
    7.4136    5.5721    0.7349 C   0  0  0  0  0
    8.7948    5.4098    0.3306 N   0  0  0  0  0
    9.7191    6.4108    0.5538 C   0  0  0  0  0
    9.4447    7.4833    1.0863 O   0  0  0  0  0
   11.1073    6.0951   -0.0048 C   0  0  0  0  0
   12.1326    7.1901    0.3027 C   0  0  0  0  0
   13.4194    6.4368    0.0307 C   0  0  0  0  0
   13.0802    5.0809    0.6794 C   0  0  0  0  0
   11.6576    4.8542    0.4710 O   0  0  0  0  0
   13.8418    3.9574    0.1730 N   0  0  0  0  0
   13.3582    2.7874   -0.3480 C   0  0  0  0  0
   14.3254    1.9681   -0.7073 N   0  0  0  0  0
   15.4902    2.6432   -0.4050 C   0  0  0  0  0
   15.2087    3.8777    0.1551 C   0  0  0  0  0
   16.0902    4.8024    0.5711 N   0  0  0  0  0
   17.3567    4.3673    0.4015 C   0  0  0  0  0
   17.7778    3.1960   -0.1224 N   0  0  0  0  0
   16.8477    2.3126   -0.5526 C   0  0  0  0  0
   17.2849    1.1151   -1.1043 N   0  0  0  0  0
   13.6017    6.3537   -1.3899 O   0  0  0  0  0
   12.1290    7.5928    1.6763 O   0  0  0  0  0
    0.3894    8.0806   -0.7598 H   0  0  0  0  0
    0.6517    7.3548    0.8347 H   0  0  0  0  0
    0.2529    6.3256   -0.5555 H   0  0  0  0  0
    2.8060    7.9930   -0.2593 H   0  0  0  0  0
    2.4138    6.9719   -1.6437 H   0  0  0  0  0
    2.4020    4.9526   -0.1639 H   0  0  0  0  0
    2.7647    5.9685    1.2339 H   0  0  0  0  0
    4.8889    6.7074    0.1303 H   0  0  0  0  0
    4.5477    5.6486   -1.2393 H   0  0  0  0  0
    4.5338    3.6689    0.3071 H   0  0  0  0  0
    4.9410    4.7208    1.6597 H   0  0  0  0  0
    6.6587    4.3086   -0.8497 H   0  0  0  0  0
    6.8987    3.4877    0.6831 H   0  0  0  0  0
    7.3839    5.6379    1.8283 H   0  0  0  0  0
    7.0731    6.5327    0.3346 H   0  0  0  0  0
    9.1562    4.4808    0.1405 H   0  0  0  0  0
   10.9943    5.9911   -1.0922 H   0  0  0  0  0
   11.9938    8.0737   -0.3282 H   0  0  0  0  0
   14.2998    6.9097    0.4766 H   0  0  0  0  0
   13.2380    5.1112    1.7649 H   0  0  0  0  0
   12.2988    2.5835   -0.4424 H   0  0  0  0  0
   18.1410    5.0467    0.7261 H   0  0  0  0  0
   18.2202    0.8762   -0.8021 H   0  0  0  0  0
   16.5822    0.3840   -1.0814 H   0  0  0  0  0
   14.5062    6.0188   -1.5431 H   0  0  0  0  0
   11.2423    7.9794    1.8497 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
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  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
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  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
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 17 18  2  0  0  0
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 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL608888

>  <PubChem CID>
46875257

>  <Formula>
C17H26N6O4

>  <Molecular Weight>
378.433000

>  <IUPAC Name>
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-heptyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <Isomeric SMILES>
CCCCCCCNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <InChI Std. ID>
InChI=1S/C17H26N6O4/c1-2-3-4-5-6-7-19-16(26)13-11(24)12(25)17(27-13)23-9-22-10-14(18)20-8-21-15(10)23/h8-9,11-13,17,24-25H,2-7H2,1H3,(H,19,26)(H2,18,20,21)/t11-,12+,13-,17?/m0/s1

>  <InChI Key>
BPQAIKZDEHGLBC-BORQHUKESA-N

