
 CHEMBL3679383

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.4720   -1.0123    3.1602 C   0  0  0  0  0
    2.8708   -0.0270    2.0947 C   0  0  0  0  0
    3.7970    0.9790    2.4186 C   0  0  0  0  0
    4.2090    1.9076    1.4641 C   0  0  0  0  0
    3.7079    1.8389    0.1693 C   0  0  0  0  0
    2.7975    0.8384   -0.1728 C   0  0  0  0  0
    2.3709   -0.1091    0.7754 C   0  0  0  0  0
    1.3615   -1.1547    0.3531 C   0  0  0  0  0
    1.8860   -2.4540    0.6136 O   0  0  0  0  0
    1.0039   -3.5138    0.2421 C   0  0  0  0  0
    1.7467   -4.8377    0.4438 C   0  0  0  0  0
    0.6648   -5.8240    0.8352 C   0  0  0  0  0
   -0.2039   -5.0055    1.7739 C   0  0  0  0  0
   -0.2693   -3.6086    1.1341 C   0  0  0  0  0
   -1.4758   -3.4878    0.3192 N   0  0  0  0  0
   -2.6834   -3.2034    0.9440 C   0  0  0  0  0
   -2.7925   -3.2558    2.2997 N   0  0  0  0  0
   -3.9888   -3.0169    2.8727 C   0  0  0  0  0
   -5.1564   -2.7186    2.2726 N   0  0  0  0  0
   -5.0055   -2.6821    0.9376 C   0  0  0  0  0
   -3.8448   -2.8835    0.2111 C   0  0  0  0  0
   -4.0893   -2.7354   -1.1406 N   0  0  0  0  0
   -5.3818   -2.4852   -1.2267 C   0  0  0  0  0
   -5.9776   -2.4483    0.0043 N   0  0  0  0  0
   -7.3821   -2.2922    0.3131 C   0  0  0  0  0
   -7.7210   -1.1765    1.3176 C   0  0  0  0  0
   -9.1553   -0.8763    0.9200 C   0  0  0  0  0
   -9.0577   -0.9467   -0.6089 C   0  0  0  0  0
   -8.1364   -2.0273   -0.8946 O   0  0  0  0  0
  -10.3786   -1.1730   -1.3468 C   0  0  0  0  0
  -11.0886   -2.3005   -0.8287 O   0  0  0  0  0
  -10.0154   -1.8705    1.4857 O   0  0  0  0  0
   -6.9373    0.0093    1.1346 O   0  0  0  0  0
    2.7895   -0.6752    4.1531 H   0  0  0  0  0
    2.9402   -1.9838    2.9746 H   0  0  0  0  0
    1.3845   -1.1275    3.1963 H   0  0  0  0  0
    4.2054    1.0444    3.4250 H   0  0  0  0  0
    4.9228    2.6818    1.7321 H   0  0  0  0  0
    4.0275    2.5612   -0.5769 H   0  0  0  0  0
    2.4224    0.8012   -1.1930 H   0  0  0  0  0
    1.1437   -1.0704   -0.7179 H   0  0  0  0  0
    0.4303   -0.9822    0.9028 H   0  0  0  0  0
    0.7512   -3.4059   -0.8206 H   0  0  0  0  0
    2.4949   -4.7496    1.2415 H   0  0  0  0  0
    2.2759   -5.1487   -0.4625 H   0  0  0  0  0
    0.0908   -6.1380   -0.0442 H   0  0  0  0  0
    1.0705   -6.7161    1.3205 H   0  0  0  0  0
   -1.1790   -5.4767    1.9302 H   0  0  0  0  0
    0.2889   -4.9299    2.7515 H   0  0  0  0  0
   -0.2569   -2.8384    1.9138 H   0  0  0  0  0
   -1.4219   -3.1144   -0.6237 H   0  0  0  0  0
   -4.0104   -3.0745    3.9582 H   0  0  0  0  0
   -5.9332   -2.3366   -2.1472 H   0  0  0  0  0
   -7.7323   -3.2634    0.6853 H   0  0  0  0  0
   -7.6265   -1.5073    2.3568 H   0  0  0  0  0
   -9.5025    0.1066    1.2521 H   0  0  0  0  0
   -8.5867   -0.0365   -1.0003 H   0  0  0  0  0
  -10.1873   -1.3753   -2.4052 H   0  0  0  0  0
  -11.0235   -0.2911   -1.2718 H   0  0  0  0  0
  -11.7595   -1.9519   -0.2100 H   0  0  0  0  0
  -10.1285   -2.5818    0.8185 H   0  0  0  0  0
   -6.0725   -0.1574    1.5570 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 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  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
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 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>
CHEMBL3679383

>  <PubChem CID>
58455967

>  <Formula>
C23H29N5O5

>  <Molecular Weight>
455.515000

>  <IUPAC Name>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-2-[(2-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=CC=C1COC2CCCC2NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
CC1=CC=CC=C1CO[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/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15?,16-,17-,19-,20-,23-/m1/s1

>  <InChI Key>
FWRDMMCMCWVHLP-FJPLYAHASA-N

