
 CHEMBL609543

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.7903    4.1456    2.5924 C   0  0  0  0  0
    2.4778    4.0490    1.1061 C   0  0  0  0  0
    3.2719    2.9486    0.4109 C   0  0  0  0  0
    4.6716    3.2034    0.5192 O   0  0  0  0  0
    5.4237    2.1942   -0.1682 C   0  0  0  0  0
    6.9289    2.3932   -0.0916 C   0  0  0  0  0
    7.4105    3.6603   -0.1282 N   0  0  0  0  0
    8.7518    3.6813   -0.1579 C   0  0  0  0  0
    9.6115    2.5993   -0.1540 C   0  0  0  0  0
    9.0187    1.3299   -0.1165 C   0  0  0  0  0
    7.6690    1.2511   -0.1042 N   0  0  0  0  0
    9.7466    0.1470   -0.1278 N   0  0  0  0  0
   10.9257    3.0144   -0.2100 N   0  0  0  0  0
   10.8595    4.3302   -0.2335 C   0  0  0  0  0
    9.5664    4.7795   -0.2027 N   0  0  0  0  0
    9.1043    6.1493   -0.2429 C   0  0  0  0  0
    8.3227    6.6135    1.0005 C   0  0  0  0  0
    8.5923    8.1077    0.9419 C   0  0  0  0  0
   10.0803    8.1084    0.5637 C   0  0  0  0  0
   10.2366    7.0476   -0.4097 O   0  0  0  0  0
   10.6112    9.4133   -0.0208 C   0  0  0  0  0
    9.8817    9.7671   -1.1977 O   0  0  0  0  0
    7.7434    8.6767   -0.0583 O   0  0  0  0  0
    8.8550    6.0995    2.2292 O   0  0  0  0  0
    2.1207    4.8659    3.0704 H   0  0  0  0  0
    3.8179    4.4798    2.7576 H   0  0  0  0  0
    2.6566    3.1780    3.0865 H   0  0  0  0  0
    2.6991    5.0149    0.6399 H   0  0  0  0  0
    1.4067    3.8541    0.9743 H   0  0  0  0  0
    2.9883    2.9180   -0.6476 H   0  0  0  0  0
    3.0396    1.9769    0.8629 H   0  0  0  0  0
    5.1434    2.1925   -1.2284 H   0  0  0  0  0
    5.1780    1.2170    0.2638 H   0  0  0  0  0
    9.2060   -0.6283   -0.4871 H   0  0  0  0  0
   10.6893    0.2653   -0.4851 H   0  0  0  0  0
   11.7101    4.9992   -0.2782 H   0  0  0  0  0
    8.4956    6.2576   -1.1495 H   0  0  0  0  0
    7.2588    6.3608    0.9413 H   0  0  0  0  0
    8.4195    8.6269    1.8892 H   0  0  0  0  0
   10.6917    7.8348    1.4324 H   0  0  0  0  0
   11.6642    9.3158   -0.3024 H   0  0  0  0  0
   10.5121   10.2310    0.6983 H   0  0  0  0  0
   10.0666    9.0561   -1.8446 H   0  0  0  0  0
    8.2186    9.4327   -0.4665 H   0  0  0  0  0
    8.4894    5.2000    2.3384 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL609543

>  <PubChem CID>
46876246

>  <Formula>
C14H21N5O5

>  <Molecular Weight>
339.352000

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

>  <XlogP>
-0.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCOCC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O

>  <Isomeric SMILES>
CCCOCC1=NC2=C(C(=N1)N)N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)O)O

>  <InChI Std. ID>
InChI=1S/C14H21N5O5/c1-2-3-23-5-8-17-12(15)9-13(18-8)19(6-16-9)14-11(22)10(21)7(4-20)24-14/h6-7,10-11,14,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,10-,11-,14?/m1/s1

>  <InChI Key>
AOLLQMMHJAYASQ-WHXREITPSA-N

