
 CHEMBL27502

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.2322    2.1968   -3.4103 C   0  0  0  0  0
    1.4900    3.0343   -3.2766 C   0  0  0  0  0
    2.4333    2.1092   -2.5260 C   0  0  0  0  0
    1.5413    1.3416   -1.5370 C   0  0  0  0  0
    0.1012    1.5363   -2.0436 C   0  0  0  0  0
    1.8645   -0.0752   -1.4948 N   0  0  0  0  0
    3.1211   -0.4317   -1.0069 C   0  0  0  0  0
    3.8238    0.4174   -0.2118 N   0  0  0  0  0
    5.0417    0.0438    0.2229 C   0  0  0  0  0
    5.6971   -1.1041   -0.0236 N   0  0  0  0  0
    4.9691   -1.9258   -0.7963 C   0  0  0  0  0
    3.7121   -1.6720   -1.3234 C   0  0  0  0  0
    3.2798   -2.7323   -2.0947 N   0  0  0  0  0
    4.2396   -3.6270   -1.9993 C   0  0  0  0  0
    5.2848   -3.1887   -1.2207 N   0  0  0  0  0
    6.4653   -3.9818   -0.9276 C   0  0  0  0  0
    7.7746   -3.2291   -0.6213 C   0  0  0  0  0
    7.8713   -3.1781    0.9088 C   0  0  0  0  0
    7.1997   -4.4564    1.3699 C   0  0  0  0  0
    6.2716   -4.9001    0.2623 C   0  0  0  0  0
    5.7013   -4.4486    1.5842 C   0  0  0  0  0
    8.0277   -5.4781    2.0937 C   0  0  0  0  0
    8.5601   -4.9027    3.2775 O   0  0  0  0  0
    9.2332   -3.1193    1.3153 O   0  0  0  0  0
   -0.6443    2.7984   -3.6667 H   0  0  0  0  0
    0.3654    1.4341   -4.1866 H   0  0  0  0  0
    1.2899    3.9347   -2.6836 H   0  0  0  0  0
    1.8947    3.3425   -4.2445 H   0  0  0  0  0
    2.9243    1.4311   -3.2352 H   0  0  0  0  0
    3.2199    2.6710   -2.0114 H   0  0  0  0  0
    1.6118    1.7749   -0.5309 H   0  0  0  0  0
   -0.4802    0.6099   -2.0971 H   0  0  0  0  0
   -0.4295    2.2169   -1.3660 H   0  0  0  0  0
    1.6123   -0.6390   -2.3030 H   0  0  0  0  0
    5.5593    0.7632    0.8506 H   0  0  0  0  0
    4.2306   -4.6060   -2.4628 H   0  0  0  0  0
    6.6394   -4.5890   -1.8263 H   0  0  0  0  0
    7.8524   -2.2415   -1.0856 H   0  0  0  0  0
    8.6206   -3.8143   -1.0084 H   0  0  0  0  0
    7.3610   -2.3122    1.3378 H   0  0  0  0  0
    6.2178   -5.9489    0.0016 H   0  0  0  0  0
    5.2687   -5.2027    2.2349 H   0  0  0  0  0
    5.1933   -3.4938    1.6605 H   0  0  0  0  0
    8.8546   -5.8309    1.4687 H   0  0  0  0  0
    7.4329   -6.3501    2.3840 H   0  0  0  0  0
    9.0998   -4.1487    2.9613 H   0  0  0  0  0
    9.5683   -2.2523    1.0219 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL27502

>  <PubChem CID>
44276002

>  <Formula>
C17H23N5O2

>  <Molecular Weight>
329.404000

>  <IUPAC Name>
(1R,2S,4S,5S)-4-[6-(cyclopentylamino)purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(C1)NC2=NC=NC3=C2N=CN3C4CC(C5(C4C5)CO)O

>  <Isomeric SMILES>
C1CCC(C1)NC2=NC=NC3=C2N=CN3[C@H]4C[C@@H]([C@]5([C@@H]4C5)CO)O

>  <InChI Std. ID>
InChI=1S/C17H23N5O2/c23-7-17-6-11(17)12(5-13(17)24)22-9-20-14-15(18-8-19-16(14)22)21-10-3-1-2-4-10/h8-13,23-24H,1-7H2,(H,18,19,21)/t11-,12+,13+,17+/m1/s1

>  <InChI Key>
AKUOJWDGUSDCKF-XREXNNHRSA-N

