
 CHEMBL3679388

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.3792   -1.5010    1.0696 C   0  0  0  0  0
    2.5091   -1.6826    0.2241 O   0  0  0  0  0
    3.0560   -0.5390   -0.2921 C   0  0  0  0  0
    2.3767    0.6633   -0.4889 C   0  0  0  0  0
    3.0449    1.7624   -1.0335 C   0  0  0  0  0
    4.3909    1.6619   -1.3858 C   0  0  0  0  0
    5.0826    0.4568   -1.2095 C   0  0  0  0  0
    4.3991   -0.6410   -0.6667 C   0  0  0  0  0
    6.5395    0.3518   -1.5791 C   0  0  0  0  0
    7.2762    1.2101   -0.7082 O   0  0  0  0  0
    8.6808    1.1792   -0.9545 C   0  0  0  0  0
    9.3488    2.2521   -0.0949 C   0  0  0  0  0
   10.7568    1.7295    0.1099 C   0  0  0  0  0
   10.5334    0.2508    0.3763 C   0  0  0  0  0
    9.3597   -0.1549   -0.5312 C   0  0  0  0  0
    9.8210   -0.8735   -1.7234 N   0  0  0  0  0
   10.3370   -2.1554   -1.5119 C   0  0  0  0  0
    9.9525   -2.8848   -0.4325 N   0  0  0  0  0
   10.4977   -4.1000   -0.2371 C   0  0  0  0  0
   11.4151   -4.7343   -0.9944 N   0  0  0  0  0
   11.7668   -3.9850   -2.0544 C   0  0  0  0  0
   11.2896   -2.7252   -2.3813 C   0  0  0  0  0
   11.8969   -2.2565   -3.5284 N   0  0  0  0  0
   12.7067   -3.2267   -3.8994 C   0  0  0  0  0
   12.6631   -4.2984   -3.0409 N   0  0  0  0  0
   13.5317   -5.4542   -3.1098 C   0  0  0  0  0
   13.1177   -6.7406   -2.3600 C   0  0  0  0  0
   13.8856   -7.7743   -3.1624 C   0  0  0  0  0
   13.6122   -7.2636   -4.5832 C   0  0  0  0  0
   13.7314   -5.8213   -4.5076 O   0  0  0  0  0
   14.5368   -7.8161   -5.6629 C   0  0  0  0  0
   15.9043   -7.5443   -5.3482 O   0  0  0  0  0
   15.2624   -7.7095   -2.7820 O   0  0  0  0  0
   11.7241   -7.0591   -2.4595 O   0  0  0  0  0
    1.1439   -2.4688    1.5231 H   0  0  0  0  0
    0.5017   -1.1827    0.4985 H   0  0  0  0  0
    1.6000   -0.7971    1.8796 H   0  0  0  0  0
    1.3271    0.7723   -0.2395 H   0  0  0  0  0
    2.5163    2.7005   -1.1812 H   0  0  0  0  0
    4.9071    2.5293   -1.7914 H   0  0  0  0  0
    4.9175   -1.5850   -0.5133 H   0  0  0  0  0
    6.6771    0.6626   -2.6213 H   0  0  0  0  0
    6.8813   -0.6836   -1.4791 H   0  0  0  0  0
    8.8639    1.4083   -2.0130 H   0  0  0  0  0
    8.8298    2.3641    0.8654 H   0  0  0  0  0
    9.3393    3.2307   -0.5848 H   0  0  0  0  0
   11.3558    1.8663   -0.7975 H   0  0  0  0  0
   11.2683    2.2242    0.9404 H   0  0  0  0  0
   11.4487   -0.3288    0.2234 H   0  0  0  0  0
   10.2324    0.1161    1.4235 H   0  0  0  0  0
    8.6482   -0.7737    0.0297 H   0  0  0  0  0
   10.4233   -0.3578   -2.3632 H   0  0  0  0  0
   10.1528   -4.6337    0.6443 H   0  0  0  0  0
   13.3526   -3.2068   -4.7698 H   0  0  0  0  0
   14.5105   -5.1145   -2.7458 H   0  0  0  0  0
   13.4040   -6.7097   -1.3035 H   0  0  0  0  0
   13.5266   -8.7986   -3.0247 H   0  0  0  0  0
   12.5752   -7.4775   -4.8714 H   0  0  0  0  0
   14.3229   -7.3550   -6.6338 H   0  0  0  0  0
   14.4188   -8.8979   -5.7537 H   0  0  0  0  0
   16.0027   -6.5742   -5.4068 H   0  0  0  0  0
   15.7969   -7.9923   -3.5559 H   0  0  0  0  0
   11.2646   -6.4381   -1.8554 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  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
 19 53  1  0  0  0
 20 21  1  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 34  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3679388

>  <PubChem CID>
58455957

>  <Formula>
C23H29N5O6

>  <Molecular Weight>
471.514000

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

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=CC(=C1)COC2CCCC2NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CO[C@@H]2CCCC2NC3=NC=NC4=C3N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C23H29N5O6/c1-32-14-5-2-4-13(8-14)10-33-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)34-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15?,16-,17-,19-,20-,23-/m1/s1

>  <InChI Key>
DKXQAUQBUSRNHS-FJPLYAHASA-N

