
 CHEMBL2089346

 59 64  0  0  0  0  0  0  0  0999 V2000
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    0.6031   -0.7961   -3.4396 O   0  0  0  0  0
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  1  2  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2089346

>  <PubChem CID>
70697511

>  <Formula>
C27H25N5O2

>  <Molecular Weight>
451.530000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2C1C(C(C2N3C=NC4=C3N=C(N=C4NCCC5=CC=CC=C5)C#CC6=CC=CC=C6)O)O

>  <Isomeric SMILES>
C1[C@H]2[C@@H]1[C@H]([C@H]([C@@H]2N3C=NC4=C3N=C(N=C4NCCC5=CC=CC=C5)C#CC6=CC=CC=C6)O)O

>  <InChI Std. ID>
InChI=1S/C27H25N5O2/c33-24-20-15-19(20)23(25(24)34)32-16-29-22-26(28-14-13-18-9-5-2-6-10-18)30-21(31-27(22)32)12-11-17-7-3-1-4-8-17/h1-10,16,19-20,23-25,33-34H,13-15H2,(H,28,30,31)/t19-,20+,23+,24+,25-/m0/s1

>  <InChI Key>
FYDDTVMINURRAI-IRYUZJHDSA-N

