
 CHEMBL608895

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.5214   -1.0187   -0.4075 C   0  0  0  0  0
    2.7661    0.2816   -0.1602 C   0  0  0  0  0
    3.4184    1.2351    0.8545 C   0  0  0  0  0
    3.5484    0.6177    2.2466 C   0  0  0  0  0
    4.7057    1.7123    0.3722 N   0  0  0  0  0
    5.2685    2.8929    0.8135 C   0  0  0  0  0
    4.7016    3.6906    1.5583 O   0  0  0  0  0
    6.6588    3.1481    0.2363 C   0  0  0  0  0
    7.4502    4.1900    1.0287 C   0  0  0  0  0
    8.8658    3.8534    0.5982 C   0  0  0  0  0
    8.7980    2.3152    0.5967 C   0  0  0  0  0
    7.4532    1.9465    0.1938 O   0  0  0  0  0
    9.7601    1.6557   -0.2610 N   0  0  0  0  0
    9.5065    0.7540   -1.2602 C   0  0  0  0  0
   10.6141    0.2983   -1.8093 N   0  0  0  0  0
   11.6306    0.9467   -1.1404 C   0  0  0  0  0
   11.1186    1.7951   -0.1725 C   0  0  0  0  0
   11.8087    2.5852    0.6659 N   0  0  0  0  0
   13.1372    2.4386    0.4750 C   0  0  0  0  0
   13.7748    1.6461   -0.4136 N   0  0  0  0  0
   13.0296    0.8908   -1.2530 C   0  0  0  0  0
   13.6879    0.0793   -2.1688 N   0  0  0  0  0
    9.0876    4.4090   -0.7045 O   0  0  0  0  0
    7.3540    4.0007    2.4449 O   0  0  0  0  0
    2.9792   -1.6295   -1.1368 H   0  0  0  0  0
    3.6206   -1.6088    0.5078 H   0  0  0  0  0
    4.5208   -0.8335   -0.8119 H   0  0  0  0  0
    1.7536    0.0349    0.1826 H   0  0  0  0  0
    2.6539    0.8028   -1.1194 H   0  0  0  0  0
    2.7650    2.1126    0.9450 H   0  0  0  0  0
    4.2691   -0.2062    2.2600 H   0  0  0  0  0
    2.5823    0.2401    2.5971 H   0  0  0  0  0
    3.8980    1.3611    2.9713 H   0  0  0  0  0
    5.3638    1.0405   -0.0111 H   0  0  0  0  0
    6.5287    3.4794   -0.8019 H   0  0  0  0  0
    7.1464    5.2132    0.7864 H   0  0  0  0  0
    9.6280    4.2375    1.2836 H   0  0  0  0  0
    8.9423    1.9144    1.6077 H   0  0  0  0  0
    8.5031    0.4605   -1.5428 H   0  0  0  0  0
   13.7791    3.0339    1.1190 H   0  0  0  0  0
   14.6307   -0.1367   -1.8734 H   0  0  0  0  0
   13.1152   -0.6877   -2.5047 H   0  0  0  0  0
   10.0473    4.3532   -0.8780 H   0  0  0  0  0
    6.4192    4.1815    2.6853 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  5  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 38  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
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 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608895

>  <PubChem CID>
46875402

>  <Formula>
C14H20N6O4

>  <Molecular Weight>
336.352000

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

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C14H20N6O4/c1-3-6(2)19-13(23)10-8(21)9(22)14(24-10)20-5-18-7-11(15)16-4-17-12(7)20/h4-6,8-10,14,21-22H,3H2,1-2H3,(H,19,23)(H2,15,16,17)/t6?,8-,9+,10-,14?/m0/s1

>  <InChI Key>
GFTOWFOBXYNWNR-ZAJFNEBOSA-N

