
 CHEMBL3679376

 62 66  0  0  0  0  0  0  0  0999 V2000
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    0.8209   -5.7368    0.7135 N   0  0  0  0  0
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    2.6747   -4.2772    0.0311 C   0  0  0  0  0
    3.4914   -4.2480    1.1427 N   0  0  0  0  0
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    4.3351   -2.9335   -0.4550 N   0  0  0  0  0
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    8.2728    0.4119   -0.6959 O   0  0  0  0  0
    6.8451   -0.3004   -2.7998 O   0  0  0  0  0
    3.3756   -0.5409   -1.8356 O   0  0  0  0  0
   -3.8526    0.3490    0.4247 H   0  0  0  0  0
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   -2.1338   -2.7252    1.8402 H   0  0  0  0  0
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   -1.9010   -6.2189    3.7984 H   0  0  0  0  0
   -0.1691   -6.3784    3.4480 H   0  0  0  0  0
   -0.7623   -8.3766    2.4691 H   0  0  0  0  0
   -2.4514   -7.9058    2.2795 H   0  0  0  0  0
   -0.4902   -7.8723    0.2040 H   0  0  0  0  0
   -2.1231   -7.2081    0.1587 H   0  0  0  0  0
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    7.1971    0.8638    0.9847 H   0  0  0  0  0
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    8.3706   -0.4949   -0.3437 H   0  0  0  0  0
    7.5969    0.1956   -2.4084 H   0  0  0  0  0
    2.7391   -1.2541   -2.0511 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
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  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
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M  END

>  <Chemical Name>
CHEMBL3679376

>  <PubChem CID>
58455980

>  <Formula>
C23H29N5O5

>  <Molecular Weight>
455.515000

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

>  <InChI Key>
FWRDMMCMCWVHLP-UNYIAIFGSA-N

