
 CHEMBL1093910

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.4856    5.6756    0.9491 C   0  0  0  0  0
    0.6808    6.4624    0.7524 O   0  0  0  0  0
    1.8414    5.7939    0.4843 C   0  0  0  0  0
    1.9961    4.4159    0.3634 C   0  0  0  0  0
    3.2583    3.8707    0.0767 C   0  0  0  0  0
    4.3905    4.6823   -0.0960 C   0  0  0  0  0
    4.2123    6.0612    0.0352 C   0  0  0  0  0
    2.9569    6.6104    0.3201 C   0  0  0  0  0
    5.6213    4.0796   -0.3979 N   0  0  0  0  0
    6.8855    4.6109   -0.6984 C   0  0  0  0  0
    7.1311    5.9505   -0.7217 N   0  0  0  0  0
    8.3616    6.3962   -1.0326 C   0  0  0  0  0
    9.4535    5.6717   -1.3408 N   0  0  0  0  0
    9.1800    4.3559   -1.3143 C   0  0  0  0  0
    7.9669    3.7589   -1.0083 C   0  0  0  0  0
    8.0678    2.3845   -1.0833 N   0  0  0  0  0
    9.3196    2.1585   -1.4271 C   0  0  0  0  0
   10.0378    3.3207   -1.5725 N   0  0  0  0  0
   11.3988    3.4099   -2.0592 C   0  0  0  0  0
   12.2218    4.6745   -1.7236 C   0  0  0  0  0
   13.6283    4.1143   -1.8290 C   0  0  0  0  0
   13.4364    2.7711   -1.1129 C   0  0  0  0  0
   12.1574    2.2655   -1.5685 O   0  0  0  0  0
   14.5259    1.7343   -1.3641 C   0  0  0  0  0
   14.6658    1.4756   -2.7615 O   0  0  0  0  0
   13.9585    3.9869   -3.2143 O   0  0  0  0  0
   12.0373    5.1563   -0.3868 O   0  0  0  0  0
   -1.3177    6.3581    1.1478 H   0  0  0  0  0
   -0.3761    5.0206    1.8195 H   0  0  0  0  0
   -0.7330    5.1027    0.0496 H   0  0  0  0  0
    1.1603    3.7348    0.4815 H   0  0  0  0  0
    3.3445    2.7907   -0.0159 H   0  0  0  0  0
    5.0430    6.7481   -0.0786 H   0  0  0  0  0
    2.8566    7.6889    0.4123 H   0  0  0  0  0
    5.6225    3.0656   -0.4458 H   0  0  0  0  0
    8.4864    7.4753   -1.0293 H   0  0  0  0  0
    9.7602    1.1825   -1.5925 H   0  0  0  0  0
   11.3373    3.2864   -3.1483 H   0  0  0  0  0
   12.0272    5.4899   -2.4283 H   0  0  0  0  0
   14.3886    4.7291   -1.3380 H   0  0  0  0  0
   13.3451    2.9274   -0.0306 H   0  0  0  0  0
   14.2848    0.7861   -0.8731 H   0  0  0  0  0
   15.4901    2.0901   -0.9888 H   0  0  0  0  0
   13.8259    1.0584   -3.0378 H   0  0  0  0  0
   14.5986    3.2471   -3.3010 H   0  0  0  0  0
   11.1711    5.6157   -0.3870 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1093910

>  <PubChem CID>
46886345

>  <Formula>
C17H19N5O5

>  <Molecular Weight>
373.369000

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

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C17H19N5O5/c1-26-10-4-2-9(3-5-10)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)27-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1

>  <InChI Key>
DHSVZMSVSTXYCS-LSCFUAHRSA-N

