
 CHEMBL2089345

 66 72  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2089345

>  <PubChem CID>
70691274

>  <Formula>
C32H26ClN5O2

>  <Molecular Weight>
548.043000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2C1C(C(C2N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC=C(C=C6)C7=CC=CC=C7)O)O

>  <Isomeric SMILES>
C1[C@H]2[C@@H]1[C@H]([C@H]([C@@H]2N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC=C(C=C6)C7=CC=CC=C7)O)O

>  <InChI Std. ID>
InChI=1S/C32H26ClN5O2/c33-23-8-4-5-20(15-23)17-34-31-27-32(38(18-35-27)28-24-16-25(24)29(39)30(28)40)37-26(36-31)14-11-19-9-12-22(13-10-19)21-6-2-1-3-7-21/h1-10,12-13,15,18,24-25,28-30,39-40H,16-17H2,(H,34,36,37)/t24-,25+,28+,29+,30-/m0/s1

>  <InChI Key>
IHHSUJKYJJRZKL-FZNLZUNPSA-N

