
 CHEMBL3674590

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.0209   -0.1571    0.3964 C   0  0  0  0  0
    2.4989   -0.0706    0.1593 C   0  0  0  0  0
    3.3884   -0.8438    0.9122 C   0  0  0  0  0
    4.7659   -0.7583    0.6913 C   0  0  0  0  0
    5.2830    0.0994   -0.2876 C   0  0  0  0  0
    4.3900    0.9060   -1.0084 C   0  0  0  0  0
    3.0123    0.8219   -0.7871 C   0  0  0  0  0
    6.7680    0.2225   -0.5387 C   0  0  0  0  0
    7.4606   -0.9541   -0.1160 O   0  0  0  0  0
    8.8607   -0.9292   -0.4153 C   0  0  0  0  0
    9.5857    0.1234    0.4339 C   0  0  0  0  0
   10.9084   -0.5154    0.8058 C   0  0  0  0  0
   10.5110   -1.9551    1.0785 C   0  0  0  0  0
    9.5157   -2.2970   -0.0418 C   0  0  0  0  0
   10.2083   -2.8735   -1.2041 N   0  0  0  0  0
   10.7861   -4.1348   -1.0155 C   0  0  0  0  0
   10.2784   -5.0034   -0.0990 N   0  0  0  0  0
   10.8889   -6.1895    0.0927 C   0  0  0  0  0
   11.9881   -6.6707   -0.5198 N   0  0  0  0  0
   12.4614   -5.7848   -1.4108 C   0  0  0  0  0
   11.9362   -4.5417   -1.7240 C   0  0  0  0  0
   12.7068   -3.9192   -2.6861 N   0  0  0  0  0
   13.6725   -4.7766   -2.9523 C   0  0  0  0  0
   13.5740   -5.9155   -2.1975 N   0  0  0  0  0
   14.5085   -7.0200   -2.1375 C   0  0  0  0  0
   13.8943   -8.4287   -2.2699 C   0  0  0  0  0
   15.0845   -9.1922   -2.8236 C   0  0  0  0  0
   15.6245   -8.1713   -3.8332 C   0  0  0  0  0
   15.5109   -6.8815   -3.1847 O   0  0  0  0  0
   17.0632   -8.3958   -4.2887 C   0  0  0  0  0
   17.9506   -8.4287   -3.1695 O   0  0  0  0  0
   15.9809   -9.4640   -1.7430 O   0  0  0  0  0
   12.8229   -8.4962   -3.2195 O   0  0  0  0  0
    0.7476   -1.1253    0.8300 H   0  0  0  0  0
    0.4728   -0.0599   -0.5469 H   0  0  0  0  0
    0.7007    0.6361    1.0786 H   0  0  0  0  0
    3.0168   -1.5273    1.6728 H   0  0  0  0  0
    5.4359   -1.3769    1.2845 H   0  0  0  0  0
    4.7618    1.6050   -1.7545 H   0  0  0  0  0
    2.3413    1.4538   -1.3640 H   0  0  0  0  0
    7.1361    1.0935    0.0158 H   0  0  0  0  0
    6.9448    0.3741   -1.6104 H   0  0  0  0  0
    8.9917   -0.7231   -1.4857 H   0  0  0  0  0
    9.0129    0.3559    1.3409 H   0  0  0  0  0
    9.7273    1.0604   -0.1132 H   0  0  0  0  0
   11.6135   -0.4597   -0.0313 H   0  0  0  0  0
   11.3671   -0.0405    1.6775 H   0  0  0  0  0
   11.3861   -2.6092    1.1274 H   0  0  0  0  0
    9.9982   -2.0155    2.0468 H   0  0  0  0  0
    8.7484   -2.9956    0.3156 H   0  0  0  0  0
   10.8575   -2.2641   -1.6971 H   0  0  0  0  0
   10.4369   -6.8349    0.8409 H   0  0  0  0  0
   14.4690   -4.6210   -3.6707 H   0  0  0  0  0
   15.0481   -6.9233   -1.1869 H   0  0  0  0  0
   13.5430   -8.8201   -1.3097 H   0  0  0  0  0
   14.8188  -10.1364   -3.3084 H   0  0  0  0  0
   14.9770   -8.1352   -4.7182 H   0  0  0  0  0
   17.3955   -7.5897   -4.9508 H   0  0  0  0  0
   17.1556   -9.3481   -4.8195 H   0  0  0  0  0
   17.9275   -7.5294   -2.7870 H   0  0  0  0  0
   16.8910   -9.5013   -2.1099 H   0  0  0  0  0
   12.0267   -8.1557   -2.7662 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  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
 18 52  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3674590

>  <PubChem CID>
58455978

>  <Formula>
C23H29N5O5

>  <Molecular Weight>
455.515000

>  <IUPAC Name>
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(2S)-2-[(4-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(C=C1)COC2CCCC2NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CO[C@H]2CCCC2NC3=NC=NC4=C3N=CN4C5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C23H29N5O5/c1-13-5-7-14(8-6-13)10-32-16-4-2-3-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h5-8,11-12,15-17,19-20,23,29-31H,2-4,9-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1

>  <InChI Key>
CSHRVAUJORCBTO-UNYIAIFGSA-N

