
 CHEMBL605042

 45 48  0  0  0  0  0  0  0  0999 V2000
    7.5789    5.4912    0.1536 C   0  0  0  0  0
    7.3134    4.0421   -0.1252 C   0  0  0  0  0
    8.3444    3.2030   -0.5516 C   0  0  0  0  0
    8.0975    1.8505   -0.8086 C   0  0  0  0  0
    6.8175    1.3046   -0.6739 C   0  0  0  0  0
    5.7832    2.1628   -0.2750 C   0  0  0  0  0
    6.0242    3.5160   -0.0075 C   0  0  0  0  0
    6.5446   -0.0607   -0.8375 N   0  0  0  0  0
    7.3806   -1.1844   -0.7594 C   0  0  0  0  0
    8.7032   -1.0911   -0.4417 N   0  0  0  0  0
    9.4390   -2.2128   -0.3239 C   0  0  0  0  0
    9.0369   -3.4893   -0.4763 N   0  0  0  0  0
    7.7365   -3.5401   -0.8006 C   0  0  0  0  0
    6.8602   -2.4797   -0.9536 C   0  0  0  0  0
    5.5928   -2.9364   -1.2600 N   0  0  0  0  0
    5.7082   -4.2493   -1.2975 C   0  0  0  0  0
    6.9834   -4.6622   -1.0188 N   0  0  0  0  0
    7.4901   -6.0161   -0.9644 C   0  0  0  0  0
    8.1578   -6.4134    0.3691 C   0  0  0  0  0
    7.9220   -7.9129    0.3565 C   0  0  0  0  0
    6.4822   -7.9638   -0.1711 C   0  0  0  0  0
    6.4105   -6.9595   -1.2117 O   0  0  0  0  0
    6.0336   -9.3112   -0.7276 C   0  0  0  0  0
    6.9059   -9.7410   -1.7733 O   0  0  0  0  0
    8.8804   -8.5060   -0.5230 O   0  0  0  0  0
    7.5080   -5.8577    1.5198 O   0  0  0  0  0
    8.6148    5.6437    0.4736 H   0  0  0  0  0
    6.9346    5.8552    0.9615 H   0  0  0  0  0
    7.3953    6.0865   -0.7450 H   0  0  0  0  0
    9.3536    3.5866   -0.6767 H   0  0  0  0  0
    8.9283    1.2308   -1.1329 H   0  0  0  0  0
    4.7746    1.7785   -0.1436 H   0  0  0  0  0
    5.1993    4.1499    0.3091 H   0  0  0  0  0
    5.5709   -0.3141   -0.9665 H   0  0  0  0  0
   10.4851   -2.0669   -0.0679 H   0  0  0  0  0
    4.9045   -4.9427   -1.5180 H   0  0  0  0  0
    8.1919   -6.1292   -1.8000 H   0  0  0  0  0
    9.2184   -6.1444    0.3971 H   0  0  0  0  0
    8.0066   -8.3826    1.3408 H   0  0  0  0  0
    5.7800   -7.6543    0.6132 H   0  0  0  0  0
    5.0237   -9.2457   -1.1450 H   0  0  0  0  0
    6.0428  -10.0751    0.0552 H   0  0  0  0  0
    6.7978   -9.0877   -2.4933 H   0  0  0  0  0
    8.4771   -9.3156   -0.9052 H   0  0  0  0  0
    7.8359   -4.9423    1.6134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL605042

>  <PubChem CID>
46874334

>  <Formula>
C17H19N5O4

>  <Molecular Weight>
357.370000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1

>  <InChI Key>
NCYHIILDKSQWGE-IKYDMHQPSA-N

