
 CHEMBL3674589

 59 63  0  0  0  0  0  0  0  0999 V2000
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    3.0088    4.3226    0.8130 H   0  0  0  0  0
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    2.1432   -0.1932    0.2788 H   0  0  0  0  0
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    1.3558   -3.7263   -3.3026 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3674589

>  <PubChem CID>
58455973

>  <Formula>
C22H27N5O5

>  <Molecular Weight>
441.488000

>  <IUPAC Name>
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(2R)-2-phenylmethoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(C(C1)OCC2=CC=CC=C2)NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
C1C[C@H](C(C1)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H27N5O5/c28-9-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-14-7-4-8-15(14)31-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14-16,18-19,22,28-30H,4,7-10H2,(H,23,24,26)/t14?,15-,16-,18-,19-,22?/m1/s1

>  <InChI Key>
XSVRBMOJKPAIJX-IHORJFDXSA-N

