
 CHEMBL611115

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.5652   -0.6214    5.1569 C   0  0  0  0  0
    3.7993   -1.2718    3.8000 C   0  0  0  0  0
    2.5602   -1.8527    3.1035 C   0  0  0  0  0
    2.8372   -1.8299    1.6730 O   0  0  0  0  0
    3.9733   -0.9707    1.4251 C   0  0  0  0  0
    4.3330   -0.2984    2.7542 C   0  0  0  0  0
    5.7109    0.0037    2.9271 O   0  0  0  0  0
    5.0328   -1.7188    0.7726 N   0  0  0  0  0
    5.8771   -1.1899   -0.1742 C   0  0  0  0  0
    6.7053   -2.0895   -0.6617 N   0  0  0  0  0
    6.3935   -3.2542    0.0124 C   0  0  0  0  0
    5.3740   -3.0359    0.9273 C   0  0  0  0  0
    4.8473   -3.9336    1.7806 N   0  0  0  0  0
    5.4164   -5.1454    1.6128 C   0  0  0  0  0
    6.4067   -5.4961    0.7692 N   0  0  0  0  0
    6.9288   -4.5559   -0.0604 C   0  0  0  0  0
    7.9341   -4.8844   -0.9719 N   0  0  0  0  0
    8.8677   -5.9316   -0.5850 C   0  0  0  0  0
    9.4735   -6.5662   -1.8477 C   0  0  0  0  0
   10.9778   -6.5811   -1.6183 C   0  0  0  0  0
   11.2164   -5.3341   -0.7874 C   0  0  0  0  0
   10.0560   -5.3508    0.1989 C   0  0  0  0  0
    1.2552   -1.0748    3.3048 C   0  0  0  0  0
    0.2001   -1.7115    2.5835 O   0  0  0  0  0
    4.8022   -2.2813    4.0198 O   0  0  0  0  0
    2.8970    0.2428    5.0954 H   0  0  0  0  0
    4.5119   -0.2828    5.5952 H   0  0  0  0  0
    3.1378   -1.3435    5.8615 H   0  0  0  0  0
    2.4028   -2.9045    3.3678 H   0  0  0  0  0
    3.6447   -0.2141    0.7023 H   0  0  0  0  0
    3.7784    0.6462    2.8157 H   0  0  0  0  0
    6.0962   -0.7578    3.4127 H   0  0  0  0  0
    5.8423   -0.1477   -0.4686 H   0  0  0  0  0
    5.0295   -5.9447    2.2395 H   0  0  0  0  0
    8.3440   -4.0428   -1.3733 H   0  0  0  0  0
    8.3808   -6.7195    0.0043 H   0  0  0  0  0
    9.2391   -5.9823   -2.7462 H   0  0  0  0  0
    9.0880   -7.5791   -2.0116 H   0  0  0  0  0
   11.2644   -7.4758   -1.0525 H   0  0  0  0  0
   11.5402   -6.5756   -2.5559 H   0  0  0  0  0
   12.1883   -5.3476   -0.2863 H   0  0  0  0  0
   11.1658   -4.4398   -1.4193 H   0  0  0  0  0
   10.3023   -6.0217    1.0308 H   0  0  0  0  0
    9.8699   -4.3575    0.6215 H   0  0  0  0  0
    1.3343   -0.0526    2.9216 H   0  0  0  0  0
    0.9614   -1.0411    4.3573 H   0  0  0  0  0
    0.5775   -1.9921    1.7267 H   0  0  0  0  0
    4.6973   -2.9864    3.3427 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  6  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
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 23 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL611115

>  <PubChem CID>
46877359

>  <Formula>
C16H23N5O4

>  <Molecular Weight>
349.391000

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

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(C(OC(C1O)N2C=NC3=C2N=CN=C3NC4CCCC4)CO)O

>  <Isomeric SMILES>
C[C@]1([C@H](OC([C@@H]1O)N2C=NC3=C2N=CN=C3NC4CCCC4)CO)O

>  <InChI Std. ID>
InChI=1S/C16H23N5O4/c1-16(24)10(6-22)25-15(12(16)23)21-8-19-11-13(17-7-18-14(11)21)20-9-4-2-3-5-9/h7-10,12,15,22-24H,2-6H2,1H3,(H,17,18,20)/t10-,12+,15?,16-/m1/s1

>  <InChI Key>
BSUJYKOQGOFUAN-HVDRINOTSA-N

