
 CHEMBL2113436

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.0736    0.2170    0.3378 C   0  0  0  0  0
    3.7480    0.8103   -1.0408 C   0  0  0  0  0
    4.5099    0.0123   -2.1149 C   0  0  0  0  0
    2.2431    0.6874   -1.3277 C   0  0  0  0  0
    4.1912    2.2075   -1.1204 N   0  0  0  0  0
    3.7026    3.2488   -0.3556 C   0  0  0  0  0
    2.7677    3.1658    0.4356 O   0  0  0  0  0
    4.4277    4.5647   -0.6357 C   0  0  0  0  0
    4.2117    5.6230    0.4484 C   0  0  0  0  0
    5.4242    6.5084    0.2209 C   0  0  0  0  0
    6.4986    5.4392   -0.0434 C   0  0  0  0  0
    5.8502    4.3580   -0.7601 O   0  0  0  0  0
    7.6562    5.8865   -0.7881 N   0  0  0  0  0
    8.1736    5.3363   -1.9311 C   0  0  0  0  0
    9.2864    5.9322   -2.3082 N   0  0  0  0  0
    9.4910    6.9207   -1.3692 C   0  0  0  0  0
    8.4855    6.9092   -0.4164 C   0  0  0  0  0
    8.3578    7.7251    0.6423 N   0  0  0  0  0
    9.3877    8.5960    0.7011 C   0  0  0  0  0
   10.4368    8.7126   -0.1412 N   0  0  0  0  0
   10.5024    7.8814   -1.2065 C   0  0  0  0  0
   11.5832    8.0022   -2.0720 N   0  0  0  0  0
    5.1716    7.3441   -0.9162 O   0  0  0  0  0
    4.2895    5.0867    1.7733 O   0  0  0  0  0
    3.5378    0.7354    1.1399 H   0  0  0  0  0
    5.1446    0.2971    0.5574 H   0  0  0  0  0
    3.7979   -0.8425    0.3878 H   0  0  0  0  0
    5.5930    0.0635   -1.9513 H   0  0  0  0  0
    4.3143    0.4135   -3.1163 H   0  0  0  0  0
    4.2203   -1.0442   -2.1116 H   0  0  0  0  0
    1.6365    1.1485   -0.5422 H   0  0  0  0  0
    1.9384   -0.3630   -1.3964 H   0  0  0  0  0
    1.9824    1.1763   -2.2732 H   0  0  0  0  0
    5.1052    2.3848   -1.5288 H   0  0  0  0  0
    4.0754    4.9386   -1.6057 H   0  0  0  0  0
    3.2558    6.1434    0.3321 H   0  0  0  0  0
    5.6636    7.1404    1.0820 H   0  0  0  0  0
    6.8697    5.0140    0.8975 H   0  0  0  0  0
    7.7089    4.5015   -2.4411 H   0  0  0  0  0
    9.3741    9.2938    1.5340 H   0  0  0  0  0
   12.3783    8.4381   -1.6236 H   0  0  0  0  0
   11.7543    7.1618   -2.6135 H   0  0  0  0  0
    5.8746    8.0220   -0.9328 H   0  0  0  0  0
    3.5347    4.4647    1.8664 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  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
 21 22  1  0  0  0
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 22 42  1  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113436

>  <PubChem CID>
10735584

>  <Formula>
C14H20N6O4

>  <Molecular Weight>
336.352000

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

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C14H20N6O4/c1-14(2,3)19-12(23)9-7(21)8(22)13(24-9)20-5-18-6-10(15)16-4-17-11(6)20/h4-5,7-9,13,21-22H,1-3H3,(H,19,23)(H2,15,16,17)/t7-,8+,9-,13+/m0/s1

>  <InChI Key>
KUXMPOBZULLNDF-QRIDJOKKSA-N

