
 CHEMBL609186

 44 46  0  0  0  0  0  0  0  0999 V2000
    7.5997   -1.1289    2.9066 C   0  0  0  0  0
    6.9498    0.1923    2.5276 C   0  0  0  0  0
    6.1699    0.0796    1.2154 C   0  0  0  0  0
    5.4563    1.3788    0.8467 C   0  0  0  0  0
    6.3778    2.4343    0.4845 N   0  0  0  0  0
    5.9218    3.6454    0.0024 C   0  0  0  0  0
    4.7448    3.8828   -0.2549 O   0  0  0  0  0
    7.0458    4.6523   -0.2350 C   0  0  0  0  0
    6.5458    6.0470   -0.6145 C   0  0  0  0  0
    7.7777    6.8741   -0.2947 C   0  0  0  0  0
    8.2099    6.2181    1.0302 C   0  0  0  0  0
    7.8902    4.8040    0.9248 O   0  0  0  0  0
    9.6075    6.3766    1.3744 N   0  0  0  0  0
   10.4954    5.3905    1.7159 C   0  0  0  0  0
   11.6829    5.8743    2.0175 N   0  0  0  0  0
   11.5561    7.2371    1.8615 C   0  0  0  0  0
   10.2705    7.5703    1.4701 C   0  0  0  0  0
    9.7859    8.7997    1.2270 N   0  0  0  0  0
   10.7337    9.7377    1.4425 C   0  0  0  0  0
   12.0155    9.5625    1.8296 N   0  0  0  0  0
   12.4593    8.3008    2.0331 C   0  0  0  0  0
   13.7804    8.1214    2.4222 N   0  0  0  0  0
    8.7311    6.6950   -1.3506 O   0  0  0  0  0
    5.4721    6.5022    0.2144 O   0  0  0  0  0
    8.1610   -1.0199    3.8406 H   0  0  0  0  0
    8.2957   -1.4619    2.1295 H   0  0  0  0  0
    6.8463   -1.9100    3.0527 H   0  0  0  0  0
    7.7317    0.9548    2.4436 H   0  0  0  0  0
    6.2774    0.5057    3.3341 H   0  0  0  0  0
    5.4192   -0.7139    1.3130 H   0  0  0  0  0
    6.8482   -0.2149    0.4056 H   0  0  0  0  0
    4.8343    1.7363    1.6760 H   0  0  0  0  0
    4.7928    1.2064   -0.0095 H   0  0  0  0  0
    7.2981    2.4520    0.9098 H   0  0  0  0  0
    7.6804    4.2505   -1.0362 H   0  0  0  0  0
    6.2349    6.1013   -1.6621 H   0  0  0  0  0
    7.5629    7.9424   -0.1854 H   0  0  0  0  0
    7.6282    6.6112    1.8722 H   0  0  0  0  0
   10.2256    4.3405    1.7328 H   0  0  0  0  0
   10.4281   10.7686    1.2839 H   0  0  0  0  0
   14.1634    8.9498    2.8584 H   0  0  0  0  0
   13.9445    7.2316    2.8806 H   0  0  0  0  0
    9.4330    7.3612   -1.2160 H   0  0  0  0  0
    4.7249    5.8805    0.0695 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
  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
 21 22  1  0  0  0
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 22 42  1  0  0  0
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 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609186

>  <PubChem CID>
49797674

>  <Formula>
C14H20N6O4

>  <Molecular Weight>
336.352000

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

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14?/m0/s1

>  <InChI Key>
MIGNEXCHXYOFBR-JDSSLJPYSA-N

