
 CHEMBL2113492

 47 49  0  0  0  0  0  0  0  0999 V2000
   10.4586    5.5553    6.0568 C   0  0  0  0  0
   10.2209    4.0631    6.2323 C   0  0  0  0  0
    8.9126    3.5725    5.6061 C   0  0  0  0  0
    8.7768    3.8036    4.0999 C   0  0  0  0  0
    9.8608    3.1099    3.2791 C   0  0  0  0  0
    9.6722    3.3464    1.8657 N   0  0  0  0  0
   10.1437    4.4783    1.2384 C   0  0  0  0  0
   10.7335    5.3886    1.8150 O   0  0  0  0  0
    9.8335    4.5191   -0.2556 C   0  0  0  0  0
   10.9205    5.2497   -1.0450 C   0  0  0  0  0
   10.6783    4.7006   -2.4383 C   0  0  0  0  0
   10.3514    3.2303   -2.1173 C   0  0  0  0  0
    9.7024    3.2027   -0.8224 O   0  0  0  0  0
    9.5092    2.5639   -3.0881 N   0  0  0  0  0
    8.2957    1.9676   -2.8713 C   0  0  0  0  0
    7.8028    1.4329   -3.9698 N   0  0  0  0  0
    8.7389    1.7098   -4.9449 C   0  0  0  0  0
    9.8104    2.4062   -4.4135 C   0  0  0  0  0
   10.9000    2.8440   -5.0629 N   0  0  0  0  0
   10.8539    2.4887   -6.3643 C   0  0  0  0  0
    9.8863    1.8074   -7.0142 N   0  0  0  0  0
    8.7946    1.4156   -6.3165 C   0  0  0  0  0
    7.7940    0.7271   -6.9878 N   0  0  0  0  0
    9.5765    5.4115   -3.0170 O   0  0  0  0  0
   12.2411    4.8783   -0.6365 O   0  0  0  0  0
   11.3746    5.8526    6.5773 H   0  0  0  0  0
    9.6293    6.1355    6.4726 H   0  0  0  0  0
   10.5764    5.8240    5.0030 H   0  0  0  0  0
   10.1949    3.8382    7.3053 H   0  0  0  0  0
   11.0713    3.5073    5.8234 H   0  0  0  0  0
    8.0717    4.0671    6.1083 H   0  0  0  0  0
    8.8084    2.5005    5.8126 H   0  0  0  0  0
    8.7677    4.8784    3.8839 H   0  0  0  0  0
    7.7957    3.4297    3.7789 H   0  0  0  0  0
    9.8286    2.0263    3.4357 H   0  0  0  0  0
   10.8576    3.4673    3.5544 H   0  0  0  0  0
    9.2987    2.6088    1.2747 H   0  0  0  0  0
    8.8641    5.0172   -0.3809 H   0  0  0  0  0
   10.8218    6.3379   -0.9774 H   0  0  0  0  0
   11.5475    4.7974   -3.0963 H   0  0  0  0  0
   11.2678    2.6351   -2.0195 H   0  0  0  0  0
    7.8174    1.9489   -1.8994 H   0  0  0  0  0
   11.7067    2.7904   -6.9684 H   0  0  0  0  0
    8.1371    0.2760   -7.8248 H   0  0  0  0  0
    7.2001    0.1821   -6.3702 H   0  0  0  0  0
    9.5704    5.1986   -3.9708 H   0  0  0  0  0
   12.3759    5.2671    0.2537 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 41  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113492

>  <PubChem CID>
10089226

>  <Formula>
C15H22N6O4

>  <Molecular Weight>
350.379000

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

>  <XlogP>
0.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C15H22N6O4/c1-2-3-4-5-17-14(24)11-9(22)10(23)15(25-11)21-7-20-8-12(16)18-6-19-13(8)21/h6-7,9-11,15,22-23H,2-5H2,1H3,(H,17,24)(H2,16,18,19)/t9-,10+,11-,15+/m0/s1

>  <InChI Key>
HPUURONQWKICJL-BQVMBELUSA-N

