
 CHEMBL609485

 68 70  0  0  0  0  0  0  0  0999 V2000
    7.3122   16.5316   -2.6341 C   0  0  0  0  0
    8.1230   15.3554   -3.1570 C   0  0  0  0  0
    9.1601   14.8372   -2.1568 C   0  0  0  0  0
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    8.1702   11.8647   -1.6624 C   0  0  0  0  0
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    9.8456    9.9215   -1.5191 C   0  0  0  0  0
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    9.3600    7.4935   -2.1893 C   0  0  0  0  0
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   10.7940    5.4338   -1.9650 C   0  0  0  0  0
   11.8134    4.7646   -1.1884 N   0  0  0  0  0
   13.1558    4.8498   -1.4889 C   0  0  0  0  0
   13.6034    5.3596   -2.5130 O   0  0  0  0  0
   14.0551    4.2421   -0.4115 C   0  0  0  0  0
   15.3774    5.0034   -0.2802 C   0  0  0  0  0
   15.7288    4.7434    1.1727 C   0  0  0  0  0
   14.3372    4.8361    1.8240 C   0  0  0  0  0
   13.4005    4.2715    0.8745 O   0  0  0  0  0
   14.1491    4.1861    3.1030 N   0  0  0  0  0
   12.9676    3.6699    3.5745 C   0  0  0  0  0
   13.0763    3.2182    4.8060 N   0  0  0  0  0
   14.3914    3.4525    5.1474 C   0  0  0  0  0
   15.0682    4.0666    4.1091 C   0  0  0  0  0
   16.3587    4.4491    4.0949 N   0  0  0  0  0
   16.9506    4.1806    5.2771 C   0  0  0  0  0
   16.4165    3.5955    6.3697 N   0  0  0  0  0
   15.1242    3.2013    6.3202 C   0  0  0  0  0
   14.5785    2.5883    7.4403 N   0  0  0  0  0
   16.3195    3.4434    1.2718 O   0  0  0  0  0
   15.2244    6.4180   -0.4517 O   0  0  0  0  0
    6.6431   16.9044   -3.4164 H   0  0  0  0  0
    7.9667   17.3544   -2.3294 H   0  0  0  0  0
    6.6936   16.2459   -1.7786 H   0  0  0  0  0
    8.6495   15.6750   -4.0646 H   0  0  0  0  0
    7.4465   14.5497   -3.4610 H   0  0  0  0  0
    9.8560   15.6514   -1.9179 H   0  0  0  0  0
    9.7619   14.0616   -2.6446 H   0  0  0  0  0
    8.0872   15.1013   -0.3026 H   0  0  0  0  0
    9.4280   13.9916   -0.2002 H   0  0  0  0  0
    6.7272   13.4545   -1.5390 H   0  0  0  0  0
    7.2527   12.8512    0.0165 H   0  0  0  0  0
    8.5077   12.0969   -2.6785 H   0  0  0  0  0
    7.3378   11.1601   -1.7663 H   0  0  0  0  0
    8.9653   10.9829    0.1468 H   0  0  0  0  0
   10.1414   11.9066   -0.7821 H   0  0  0  0  0
   10.7255    9.6073   -0.9460 H   0  0  0  0  0
   10.1906   10.1413   -2.5364 H   0  0  0  0  0
    7.9502    9.0891   -2.1318 H   0  0  0  0  0
    8.4736    8.5681   -0.5346 H   0  0  0  0  0
    9.7191    7.7057   -3.2036 H   0  0  0  0  0
    8.5177    6.7979   -2.2928 H   0  0  0  0  0
   10.1548    6.7018   -0.3383 H   0  0  0  0  0
   11.3720    7.4315   -1.3795 H   0  0  0  0  0
   11.1273    5.5269   -3.0038 H   0  0  0  0  0
    9.9080    4.7911   -1.9423 H   0  0  0  0  0
   11.5858    4.4436   -0.2521 H   0  0  0  0  0
   14.2318    3.1884   -0.6576 H   0  0  0  0  0
   16.1323    4.6439   -0.9869 H   0  0  0  0  0
   16.4252    5.4849    1.5794 H   0  0  0  0  0
   14.0477    5.8848    1.9636 H   0  0  0  0  0
   12.0621    3.6531    2.9798 H   0  0  0  0  0
   17.9953    4.4713    5.3635 H   0  0  0  0  0
   15.0839    2.8182    8.2856 H   0  0  0  0  0
   13.5657    2.6318    7.4696 H   0  0  0  0  0
   16.6901    3.3849    2.1766 H   0  0  0  0  0
   14.9968    6.5594   -1.3964 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
  9 50  1  0  0  0
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 31 67  1  0  0  0
 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609485

>  <PubChem CID>
46875266

>  <Formula>
C22H36N6O4

>  <Molecular Weight>
448.568000

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

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C22H36N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-24-21(31)18-16(29)17(30)22(32-18)28-14-27-15-19(23)25-13-26-20(15)28/h13-14,16-18,22,29-30H,2-12H2,1H3,(H,24,31)(H2,23,25,26)/t16-,17+,18-,22?/m0/s1

>  <InChI Key>
VDTPBYBUCBOTNQ-OFRRTHGGSA-N

