
 CHEMBL603991

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.4833    0.2857    2.4657 C   0  0  0  0  0
    3.1328    0.8704    1.0946 C   0  0  0  0  0
    1.6225    1.1940    0.9914 C   0  0  0  0  0
    0.7082   -0.0098    1.0256 C   0  0  0  0  0
    0.7486   -0.9675    0.0029 C   0  0  0  0  0
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   -1.0711   -1.2758    2.0919 C   0  0  0  0  0
   -0.2144   -0.1732    2.0689 C   0  0  0  0  0
    3.8782    2.1087    0.8599 N   0  0  0  0  0
    5.2426    2.0482    0.5991 C   0  0  0  0  0
    5.8343    0.8853    0.2137 N   0  0  0  0  0
    7.1550    0.8487   -0.0262 C   0  0  0  0  0
    8.0114    1.8819    0.0171 N   0  0  0  0  0
    7.4044    3.0115    0.4088 C   0  0  0  0  0
    6.0667    3.1845    0.7119 C   0  0  0  0  0
    5.8162    4.4926    1.0713 N   0  0  0  0  0
    6.9820    5.1014    0.9711 C   0  0  0  0  0
    7.9739    4.2449    0.5759 N   0  0  0  0  0
    9.3837    4.5320    0.4171 C   0  0  0  0  0
   10.0111    4.1253   -0.9338 C   0  0  0  0  0
   11.0819    5.1945   -1.0978 C   0  0  0  0  0
   10.3443    6.4212   -0.5698 C   0  0  0  0  0
    9.6316    5.9542    0.6046 O   0  0  0  0  0
   11.2383    7.5980   -0.1938 C   0  0  0  0  0
   10.4346    8.6836    0.2683 O   0  0  0  0  0
   12.2345    4.8653   -0.3177 O   0  0  0  0  0
    9.1033    4.2264   -2.0367 O   0  0  0  0  0
    7.6734   -0.3771   -0.3914 N   0  0  0  0  0
    4.5526    0.0626    2.5436 H   0  0  0  0  0
    2.9462   -0.6513    2.6447 H   0  0  0  0  0
    3.2338    0.9838    3.2719 H   0  0  0  0  0
    3.3853    0.1379    0.3176 H   0  0  0  0  0
    1.4243    1.7338    0.0551 H   0  0  0  0  0
    1.3461    1.8939    1.7918 H   0  0  0  0  0
    1.4431   -0.8577   -0.8272 H   0  0  0  0  0
   -0.0658   -2.8081   -0.7680 H   0  0  0  0  0
   -1.6843   -3.0816    1.0913 H   0  0  0  0  0
   -1.7849   -1.3915    2.9035 H   0  0  0  0  0
   -0.2766    0.5591    2.8706 H   0  0  0  0  0
    3.6344    2.9203    1.4227 H   0  0  0  0  0
    7.1598    6.1498    1.1758 H   0  0  0  0  0
    9.9020    4.0291    1.2428 H   0  0  0  0  0
   10.4215    3.1106   -0.9070 H   0  0  0  0  0
   11.3992    5.3326   -2.1359 H   0  0  0  0  0
    9.5763    6.7562   -1.2787 H   0  0  0  0  0
   11.8151    7.9445   -1.0562 H   0  0  0  0  0
   11.9281    7.3442    0.6166 H   0  0  0  0  0
    9.8411    8.3153    0.9495 H   0  0  0  0  0
   12.0603    5.0573    0.6212 H   0  0  0  0  0
    8.5323    3.4338   -2.0117 H   0  0  0  0  0
    6.9297   -0.9660   -0.7419 H   0  0  0  0  0
    8.4931   -0.2694   -0.9687 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 15 16  2  0  0  0
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 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 28  1  0  0  0
 21 44  1  0  0  0
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 22 27  1  0  0  0
 22 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL603991

>  <PubChem CID>
46874171

>  <Formula>
C19H24N6O4

>  <Molecular Weight>
400.439000

>  <IUPAC Name>
(3R,4S,5R)-2-[2-amino-6-(1-phenylpropan-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)NC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N

>  <Isomeric SMILES>
CC(CC1=CC=CC=C1)NC2=NC(=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)N

>  <InChI Std. ID>
InChI=1S/C19H24N6O4/c1-10(7-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(8-26)29-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H3,20,22,23,24)/t10?,12-,14-,15-,18?/m1/s1

>  <InChI Key>
AFGIPPYXJOHAOE-YMYXYURKSA-N

