
 CHEMBL3679386

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.8617    3.3734   -7.0169 C   0  0  0  0  0
    8.5568    4.4519   -6.1794 C   0  0  0  0  0
    8.6013    5.7763   -6.9432 C   0  0  0  0  0
    7.9503    4.6533   -4.8009 C   0  0  0  0  0
    8.7892    5.0222   -3.7376 C   0  0  0  0  0
    8.2809    5.1987   -2.4494 C   0  0  0  0  0
    6.9174    5.0176   -2.1951 C   0  0  0  0  0
    6.0711    4.6760   -3.2550 C   0  0  0  0  0
    6.5804    4.5040   -4.5453 C   0  0  0  0  0
    6.3797    5.1484   -0.7942 C   0  0  0  0  0
    5.2884    6.0592   -0.6732 O   0  0  0  0  0
    5.5803    7.4291   -0.9678 C   0  0  0  0  0
    4.3072    8.2401   -0.7048 C   0  0  0  0  0
    4.8052    9.6026   -0.2666 C   0  0  0  0  0
    5.9831    9.2566    0.6257 C   0  0  0  0  0
    6.6794    8.0791   -0.0729 C   0  0  0  0  0
    7.7866    8.5740   -0.9038 N   0  0  0  0  0
    9.0700    8.5752   -0.3565 C   0  0  0  0  0
   10.0962    8.4702   -1.2420 N   0  0  0  0  0
   11.3645    8.4456   -0.7770 C   0  0  0  0  0
   11.7864    8.4762    0.5031 N   0  0  0  0  0
   10.7432    8.5688    1.3425 C   0  0  0  0  0
    9.3985    8.6523    1.0125 C   0  0  0  0  0
    8.6288    8.7658    2.1537 N   0  0  0  0  0
    9.4849    8.7158    3.1504 C   0  0  0  0  0
   10.7697    8.5607    2.7087 N   0  0  0  0  0
   11.9347    8.3407    3.5318 C   0  0  0  0  0
   12.7165    9.6089    3.9199 C   0  0  0  0  0
   13.2724    9.1806    5.2709 C   0  0  0  0  0
   12.0545    8.4540    5.8555 C   0  0  0  0  0
   11.5140    7.6828    4.7598 O   0  0  0  0  0
   12.3284    7.5242    7.0312 C   0  0  0  0  0
   13.2749    6.5205    6.6619 O   0  0  0  0  0
   14.3943    8.3248    5.0440 O   0  0  0  0  0
   11.8823   10.7585    4.1148 O   0  0  0  0  0
    7.7777    2.4339   -6.4597 H   0  0  0  0  0
    8.4343    3.1707   -7.9288 H   0  0  0  0  0
    6.8558    3.6775   -7.3254 H   0  0  0  0  0
    9.5909    4.1080   -6.0385 H   0  0  0  0  0
    7.5950    6.1746   -7.1148 H   0  0  0  0  0
    9.0848    5.6454   -7.9171 H   0  0  0  0  0
    9.1684    6.5330   -6.3898 H   0  0  0  0  0
    9.8543    5.1686   -3.9052 H   0  0  0  0  0
    8.9623    5.4740   -1.6470 H   0  0  0  0  0
    5.0060    4.5393   -3.0763 H   0  0  0  0  0
    5.8874    4.2448   -5.3411 H   0  0  0  0  0
    7.1706    5.4005   -0.0809 H   0  0  0  0  0
    6.0075    4.1641   -0.4849 H   0  0  0  0  0
    5.8271    7.5148   -2.0331 H   0  0  0  0  0
    3.7049    7.7763    0.0863 H   0  0  0  0  0
    3.6755    8.3026   -1.5968 H   0  0  0  0  0
    5.1380   10.1896   -1.1301 H   0  0  0  0  0
    4.0387   10.1729    0.2658 H   0  0  0  0  0
    6.6304   10.1230    0.7938 H   0  0  0  0  0
    5.6106    8.9236    1.6030 H   0  0  0  0  0
    7.0351    7.3625    0.6736 H   0  0  0  0  0
    7.8558    8.1906   -1.8439 H   0  0  0  0  0
   12.1419    8.3871   -1.5340 H   0  0  0  0  0
    9.2268    8.7659    4.1998 H   0  0  0  0  0
   12.5867    7.6241    3.0173 H   0  0  0  0  0
   13.4902    9.8548    3.1854 H   0  0  0  0  0
   13.5847   10.0152    5.9060 H   0  0  0  0  0
   11.2838    9.1778    6.1488 H   0  0  0  0  0
   11.4116    7.0144    7.3458 H   0  0  0  0  0
   12.7332    8.0799    7.8820 H   0  0  0  0  0
   12.8292    5.9798    5.9789 H   0  0  0  0  0
   14.4231    7.6664    5.7724 H   0  0  0  0  0
   11.6875   11.1318    3.2341 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
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 26 27  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 35  1  0  0  0
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 29 30  1  0  0  0
 29 34  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3679386

>  <PubChem CID>
58455972

>  <Formula>
C25H33N5O5

>  <Molecular Weight>
483.569000

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

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=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/C25H33N5O5/c1-14(2)16-8-6-15(7-9-16)11-34-18-5-3-4-17(18)29-23-20-24(27-12-26-23)30(13-28-20)25-22(33)21(32)19(10-31)35-25/h6-9,12-14,17-19,21-22,25,31-33H,3-5,10-11H2,1-2H3,(H,26,27,29)/t17?,18-,19-,21-,22-,25-/m1/s1

>  <InChI Key>
HEHPEMPIIGZAPY-JSNTWKLXSA-N

