
 MLS003271268

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    4.5435    6.5021    2.4196 C   0  0  0  0  0
    4.5590    5.1381    2.1242 C   0  0  0  0  0
    3.5199    4.3438    2.6122 C   0  0  0  0  0
    5.6531    4.5389    1.2751 C   0  0  0  0  0
    6.8739    4.2097    2.0158 N   0  0  0  0  0
    6.7522    3.2275    3.0827 C   0  0  0  0  0
    8.1252    4.7698    1.7819 C   0  0  0  0  0
    9.1139    4.4853    2.4694 O   0  0  0  0  0
    8.2596    5.7911    0.6428 C   0  0  0  0  0
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    6.1459    6.5048   -4.0948 N   0  0  0  0  0
    7.2733    7.0004   -4.7118 C   0  0  0  0  0
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    8.7296    8.0004   -6.2891 N   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS003271268

>  <PubChem CID>
51360281

>  <Formula>
C22H27N7O4

>  <Molecular Weight>
453.503000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxolane-2-carboxamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1CCCC2=C1C=CC(=C2)CN(C)C(=O)C3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O

>  <Isomeric SMILES>
CN1CCCC2=C1C=CC(=C2)CN(C)C(=O)[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O

>  <InChI Std. ID>
InChI=1S/C22H27N7O4/c1-27-7-3-4-13-8-12(5-6-14(13)27)9-28(2)21(32)18-16(30)17(31)22(33-18)29-11-26-15-19(23)24-10-25-20(15)29/h5-6,8,10-11,16-18,22,30-31H,3-4,7,9H2,1-2H3,(H2,23,24,25)/t16-,17+,18-,22+/m0/s1

>  <InChI Key>
BEEKFKNMYOAQGU-RQXXJAGISA-N

