
 CHEMBL603992

 62 66  0  0  0  0  0  0  0  0999 V2000
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    0.8560    3.0309   -2.0715 H   0  0  0  0  0
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    2.7227    2.4845   -0.5128 H   0  0  0  0  0
    5.6246    6.3419   -0.2418 H   0  0  0  0  0
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  4  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL603992

>  <PubChem CID>
46874235

>  <Formula>
C25H27N5O4S

>  <Molecular Weight>
493.582000

>  <IUPAC Name>
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1-phenylpropan-2-ylamino)-2-phenylsulfanylpurin-9-yl]oxolane-3,4-diol

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)NC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)SC5=CC=CC=C5

>  <Isomeric SMILES>
CC(CC1=CC=CC=C1)NC2=NC(=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)SC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H27N5O4S/c1-15(12-16-8-4-2-5-9-16)27-22-19-23(29-25(28-22)35-17-10-6-3-7-11-17)30(14-26-19)24-21(33)20(32)18(13-31)34-24/h2-11,14-15,18,20-21,24,31-33H,12-13H2,1H3,(H,27,28,29)/t15?,18-,20-,21-,24?/m1/s1

>  <InChI Key>
AJBOLQJJHZZFHE-CJSNNPAMSA-N

