
 CHEMBL607719

 50 52  0  0  0  0  0  0  0  0999 V2000
    5.9295    1.6749    5.7448 C   0  0  0  0  0
    5.3447    2.3554    4.5173 C   0  0  0  0  0
    5.3956    1.4877    3.2579 C   0  0  0  0  0
    6.7980    1.0971    2.7795 C   0  0  0  0  0
    7.7503    2.2610    2.4929 C   0  0  0  0  0
    7.2190    3.2382    1.4493 C   0  0  0  0  0
    8.2117    4.2309    1.0993 N   0  0  0  0  0
    7.9149    5.2642    0.2340 C   0  0  0  0  0
    6.8448    5.3803   -0.3568 O   0  0  0  0  0
    9.0800    6.2301    0.0318 C   0  0  0  0  0
    8.6371    7.6059   -0.4713 C   0  0  0  0  0
    9.8531    8.4398   -0.1056 C   0  0  0  0  0
   10.1931    7.8447    1.2716 C   0  0  0  0  0
    9.8306    6.4408    1.2426 O   0  0  0  0  0
   11.5836    7.9669    1.6488 N   0  0  0  0  0
   12.5673    7.0272    1.4899 C   0  0  0  0  0
   13.7301    7.4494    1.9422 N   0  0  0  0  0
   13.4852    8.7282    2.3982 C   0  0  0  0  0
   12.1557    9.0709    2.2153 C   0  0  0  0  0
   11.5636   10.2347    2.5305 N   0  0  0  0  0
   12.4470   11.0769    3.1079 C   0  0  0  0  0
   13.7587   10.8745    3.3627 N   0  0  0  0  0
   14.3099    9.6948    2.9966 C   0  0  0  0  0
   15.6603    9.4884    3.2515 N   0  0  0  0  0
   10.8679    8.2035   -1.0911 O   0  0  0  0  0
    7.5059    8.1172    0.2404 O   0  0  0  0  0
    5.7965    2.3113    6.6257 H   0  0  0  0  0
    7.0010    1.4883    5.6290 H   0  0  0  0  0
    5.4301    0.7204    5.9391 H   0  0  0  0  0
    5.8567    3.3087    4.3478 H   0  0  0  0  0
    4.2959    2.6010    4.7237 H   0  0  0  0  0
    4.8702    2.0116    2.4506 H   0  0  0  0  0
    4.8254    0.5675    3.4381 H   0  0  0  0  0
    6.6927    0.4969    1.8667 H   0  0  0  0  0
    7.2654    0.4368    3.5196 H   0  0  0  0  0
    8.7057    1.8456    2.1469 H   0  0  0  0  0
    7.9786    2.7998    3.4205 H   0  0  0  0  0
    6.3332    3.7674    1.8157 H   0  0  0  0  0
    6.9389    2.7127    0.5291 H   0  0  0  0  0
    9.0025    4.3874    1.7187 H   0  0  0  0  0
    9.7658    5.7658   -0.6883 H   0  0  0  0  0
    8.4108    7.6018   -1.5423 H   0  0  0  0  0
    9.6517    9.5145   -0.0547 H   0  0  0  0  0
    9.5858    8.3034    2.0613 H   0  0  0  0  0
   12.3821    6.0584    1.0430 H   0  0  0  0  0
   12.0538   12.0442    3.4097 H   0  0  0  0  0
   15.9973   10.0767    4.0017 H   0  0  0  0  0
   15.9130    8.5061    3.2786 H   0  0  0  0  0
   11.5766    8.8595   -0.9492 H   0  0  0  0  0
    6.7455    7.5448    0.0016 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 44  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL607719

>  <PubChem CID>
21152082

>  <Formula>
C16H24N6O4

>  <Molecular Weight>
364.406000

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

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C16H24N6O4/c1-2-3-4-5-6-18-15(25)12-10(23)11(24)16(26-12)22-8-21-9-13(17)19-7-20-14(9)22/h7-8,10-12,16,23-24H,2-6H2,1H3,(H,18,25)(H2,17,19,20)/t10-,11+,12-,16?/m0/s1

>  <InChI Key>
REJSWSGRGOCNSY-USDBNLMRSA-N

