
 CHEMBL609086

 44 47  0  0  0  0  0  0  0  0999 V2000
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   -7.9200    0.0109   -1.6342 O   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL609086

>  <PubChem CID>
46877117

>  <Formula>
C16H18N6O4

>  <Molecular Weight>
358.358000

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

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C16H18N6O4/c17-8-2-1-3-9(4-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5,17H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1

>  <InChI Key>
PFBVXUVRAODVCI-AARXTDBFSA-N

