
 CHEMBL208311

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.0354    1.8249   -1.1252 C   0  0  0  0  0
    2.3580    2.5041   -0.7982 C   0  0  0  0  0
    3.2353    1.5493   -0.1458 N   0  0  0  0  0
    4.5980    1.8366   -0.1081 C   0  0  0  0  0
    5.4101    0.7476   -0.0785 N   0  0  0  0  0
    6.7382    0.9382   -0.0165 C   0  0  0  0  0
    7.4211    2.0967    0.0089 N   0  0  0  0  0
    6.5885    3.1472   -0.0241 C   0  0  0  0  0
    5.2035    3.1165   -0.0920 C   0  0  0  0  0
    4.7117    4.4079   -0.1328 N   0  0  0  0  0
    5.7698    5.1888   -0.0683 C   0  0  0  0  0
    6.9371    4.4720   -0.0030 N   0  0  0  0  0
    8.2649    5.0095    0.2335 C   0  0  0  0  0
    9.4633    4.1411   -0.2007 C   0  0  0  0  0
   10.5454    5.1932   -0.2603 C   0  0  0  0  0
    9.7786    6.3504   -0.9153 C   0  0  0  0  0
    8.4197    6.2919   -0.4404 O   0  0  0  0  0
   10.5090    7.6824   -0.6984 C   0  0  0  0  0
   11.6480    7.7373   -0.2345 O   0  0  0  0  0
    9.8206    8.7973   -1.1256 N   0  0  0  0  0
   10.4797   10.0856   -1.1895 C   0  0  0  0  0
    9.4917   11.2295   -1.2863 C   0  0  0  0  0
   10.9585    5.4754    1.0816 O   0  0  0  0  0
    9.3208    3.5753   -1.5101 O   0  0  0  0  0
    7.5580   -0.2271   -0.0223 C   0  0  0  0  0
    8.3200   -1.1413   -0.0320 C   0  0  0  0  0
    9.2445   -2.2505   -0.0438 C   0  0  0  0  0
   10.6961   -1.7537   -0.0135 C   0  0  0  0  0
   11.0278   -0.9691    1.2637 C   0  0  0  0  0
   12.4333   -0.4222    1.2459 C   0  0  0  0  0
   12.7015    0.8216    0.6564 C   0  0  0  0  0
   13.9994    1.3340    0.6457 C   0  0  0  0  0
   15.0407    0.6062    1.2183 C   0  0  0  0  0
   14.7856   -0.6352    1.7987 C   0  0  0  0  0
   13.4880   -1.1494    1.8108 C   0  0  0  0  0
    0.3393    2.5379   -1.5769 H   0  0  0  0  0
    0.5695    1.4083   -0.2258 H   0  0  0  0  0
    1.1865    1.0018   -1.8329 H   0  0  0  0  0
    2.1694    3.3534   -0.1324 H   0  0  0  0  0
    2.7969    2.8776   -1.7307 H   0  0  0  0  0
    3.1312    0.5780   -0.4254 H   0  0  0  0  0
    5.7537    6.2716   -0.0524 H   0  0  0  0  0
    8.3157    5.2164    1.3105 H   0  0  0  0  0
    9.6854    3.3438    0.5163 H   0  0  0  0  0
   11.4211    4.8949   -0.8456 H   0  0  0  0  0
    9.7315    6.1907   -2.0005 H   0  0  0  0  0
    8.9436    8.6577   -1.6150 H   0  0  0  0  0
   11.1352   10.0753   -2.0675 H   0  0  0  0  0
   11.1136   10.2099   -0.3044 H   0  0  0  0  0
    8.8805   11.1449   -2.1904 H   0  0  0  0  0
   10.0221   12.1866   -1.3197 H   0  0  0  0  0
    8.8181   11.2391   -0.4235 H   0  0  0  0  0
   11.6030    6.2151    1.0216 H   0  0  0  0  0
    8.7547    2.7836   -1.3952 H   0  0  0  0  0
    9.0951   -2.8548   -0.9457 H   0  0  0  0  0
    9.0635   -2.9089    0.8134 H   0  0  0  0  0
   10.8873   -1.1276   -0.8954 H   0  0  0  0  0
   11.3670   -2.6184   -0.0943 H   0  0  0  0  0
   10.8924   -1.6113    2.1430 H   0  0  0  0  0
   10.3375   -0.1276    1.4003 H   0  0  0  0  0
   11.8981    1.4017    0.2075 H   0  0  0  0  0
   14.1971    2.3025    0.1939 H   0  0  0  0  0
   16.0508    1.0069    1.2134 H   0  0  0  0  0
   15.5975   -1.2025    2.2459 H   0  0  0  0  0
   13.3038   -2.1176    2.2700 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 26  3  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208311

>  <PubChem CID>
44410585

>  <Formula>
C25H30N6O4

>  <Molecular Weight>
478.553000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-(5-phenylpent-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)C(=O)NCC)O)O)C#CCCCC4=CC=CC=C4

>  <Isomeric SMILES>
CCNC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC)O)O)C#CCCCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1

>  <InChI Key>
ABOGMJLHJDETEP-UGCAPWQASA-N

