
 CHEMBL3679381

 63 67  0  0  0  0  0  0  0  0999 V2000
    0.9418    1.8333   -1.8744 C   0  0  0  0  0
    2.2570    2.1770   -2.2918 O   0  0  0  0  0
    3.1188    2.5635   -1.3012 C   0  0  0  0  0
    2.7469    3.0691   -0.0559 C   0  0  0  0  0
    3.7272    3.4362    0.8691 C   0  0  0  0  0
    5.0798    3.3117    0.5491 C   0  0  0  0  0
    5.4677    2.8345   -0.7090 C   0  0  0  0  0
    4.4747    2.4569   -1.6240 C   0  0  0  0  0
    6.9244    2.7282   -1.0751 C   0  0  0  0  0
    7.4609    1.5099   -0.5615 O   0  0  0  0  0
    8.8520    1.3566   -0.8601 C   0  0  0  0  0
    9.7024    2.2923    0.0031 C   0  0  0  0  0
   11.0171    1.5575    0.1569 C   0  0  0  0  0
   10.5696    0.1264    0.4032 C   0  0  0  0  0
    9.3544   -0.0825   -0.5197 C   0  0  0  0  0
    9.7528   -0.7839   -1.7475 N   0  0  0  0  0
   10.1187   -2.1274   -1.6138 C   0  0  0  0  0
    9.5923   -2.9042   -0.6292 N   0  0  0  0  0
    9.9811   -4.1927   -0.5323 C   0  0  0  0  0
   10.8649   -4.8597   -1.3018 N   0  0  0  0  0
   11.3760   -4.0534   -2.2450 C   0  0  0  0  0
   11.0642   -2.7230   -2.4729 C   0  0  0  0  0
   11.7987   -2.2273   -3.5322 N   0  0  0  0  0
   12.5286   -3.2453   -3.9415 C   0  0  0  0  0
   12.3101   -4.3706   -3.1932 N   0  0  0  0  0
   12.9669   -5.6549   -3.3177 C   0  0  0  0  0
   12.0279   -6.8687   -3.4767 C   0  0  0  0  0
   12.9283   -7.8128   -4.2542 C   0  0  0  0  0
   13.5763   -6.8304   -5.2381 C   0  0  0  0  0
   13.8635   -5.6420   -4.4647 O   0  0  0  0  0
   14.8499   -7.3231   -5.9183 C   0  0  0  0  0
   15.8311   -7.6940   -4.9489 O   0  0  0  0  0
   13.8541   -8.4032   -3.3387 O   0  0  0  0  0
   10.8656   -6.5907   -4.2687 O   0  0  0  0  0
    0.4203    1.4044   -2.7360 H   0  0  0  0  0
    0.3828    2.7194   -1.5576 H   0  0  0  0  0
    0.9615    1.0745   -1.0839 H   0  0  0  0  0
    1.7058    3.1967    0.2202 H   0  0  0  0  0
    3.4346    3.8248    1.8426 H   0  0  0  0  0
    5.8310    3.5935    1.2823 H   0  0  0  0  0
    4.7549    2.0660   -2.6006 H   0  0  0  0  0
    7.4583    3.5897   -0.6591 H   0  0  0  0  0
    7.0431    2.7569   -2.1647 H   0  0  0  0  0
    9.0170    1.5675   -1.9253 H   0  0  0  0  0
    9.2304    2.4555    0.9807 H   0  0  0  0  0
    9.8363    3.2729   -0.4630 H   0  0  0  0  0
   11.6046    1.6231   -0.7661 H   0  0  0  0  0
   11.6199    1.9510    0.9796 H   0  0  0  0  0
   11.3910   -0.5795    0.2422 H   0  0  0  0  0
   10.2480    0.0234    1.4477 H   0  0  0  0  0
    8.5643   -0.6435   -0.0053 H   0  0  0  0  0
   10.4175   -0.3023   -2.3488 H   0  0  0  0  0
    9.5218   -4.7624    0.2710 H   0  0  0  0  0
   13.2321   -3.2189   -4.7661 H   0  0  0  0  0
   13.6066   -5.7728   -2.4334 H   0  0  0  0  0
   11.7093   -7.2746   -2.5110 H   0  0  0  0  0
   12.3897   -8.6092   -4.7763 H   0  0  0  0  0
   12.8557   -6.5371   -6.0116 H   0  0  0  0  0
   15.2855   -6.5401   -6.5472 H   0  0  0  0  0
   14.6419   -8.1991   -6.5400 H   0  0  0  0  0
   16.0686   -6.8669   -4.4841 H   0  0  0  0  0
   14.6762   -8.6086   -3.8349 H   0  0  0  0  0
   10.2286   -6.1358   -3.6835 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
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 15 16  1  0  0  0
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 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>
CHEMBL3679381

>  <PubChem CID>
58455956

>  <Formula>
C23H29N5O6

>  <Molecular Weight>
471.514000

>  <IUPAC Name>
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(2S)-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=CN4C5[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?/m0/s1

>  <InChI Key>
DKXQAUQBUSRNHS-UNYIAIFGSA-N

