
 CHEMBL606495

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.9161   -0.2875    0.2150 C   0  0  0  0  0
    2.3686    0.1693    0.1306 C   0  0  0  0  0
    2.8926    0.8423    1.4010 C   0  0  0  0  0
    4.4128    0.7034    1.2557 C   0  0  0  0  0
    4.6641   -0.4723    0.4431 O   0  0  0  0  0
    3.3810   -0.9875    0.0084 C   0  0  0  0  0
    3.5277   -1.5367   -1.3221 N   0  0  0  0  0
    4.3983   -1.1217   -2.2955 C   0  0  0  0  0
    4.2975   -1.8481   -3.3897 N   0  0  0  0  0
    3.3169   -2.7748   -3.1099 C   0  0  0  0  0
    2.8192   -2.5906   -1.8298 C   0  0  0  0  0
    1.8528   -3.2997   -1.2263 N   0  0  0  0  0
    1.4119   -4.2801   -2.0417 C   0  0  0  0  0
    1.8053   -4.5923   -3.2923 N   0  0  0  0  0
    2.7659   -3.8305   -3.8577 C   0  0  0  0  0
    3.1775   -4.1384   -5.1479 N   0  0  0  0  0
    0.1743   -5.2672   -1.3914 Cl  0  0  0  0  0
    5.0833    1.8955    0.5681 C   0  0  0  0  0
    6.4982    1.6976    0.5568 O   0  0  0  0  0
    2.4537    0.1194    2.5565 O   0  0  0  0  0
    2.4849    1.1238   -0.9404 O   0  0  0  0  0
    0.7656   -1.0571    0.9787 H   0  0  0  0  0
    0.5727   -0.6885   -0.7447 H   0  0  0  0  0
    0.2618    0.5608    0.4462 H   0  0  0  0  0
    2.5735    1.8844    1.5063 H   0  0  0  0  0
    4.8962    0.5192    2.2222 H   0  0  0  0  0
    3.1364   -1.8133    0.6883 H   0  0  0  0  0
    5.0802   -0.2919   -2.1520 H   0  0  0  0  0
    2.9809   -5.0989   -5.3981 H   0  0  0  0  0
    4.0969   -3.7756   -5.3775 H   0  0  0  0  0
    4.8786    2.8262    1.1048 H   0  0  0  0  0
    4.7715    2.0078   -0.4730 H   0  0  0  0  0
    6.6439    0.7946    0.2153 H   0  0  0  0  0
    2.7857    0.5859    3.3453 H   0  0  0  0  0
    2.0246    0.7700   -1.7247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL606495

>  <PubChem CID>
46874149

>  <Formula>
C11H14ClN5O4

>  <Molecular Weight>
315.714000

>  <IUPAC Name>
(3R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

>  <XlogP>
0.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O)O

>  <Isomeric SMILES>
C[C@]1([C@@H]([C@H](OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O)O

>  <InChI Std. ID>
InChI=1S/C11H14ClN5O4/c1-11(20)6(19)4(2-18)21-9(11)17-3-14-5-7(13)15-10(12)16-8(5)17/h3-4,6,9,18-20H,2H2,1H3,(H2,13,15,16)/t4-,6-,9?,11-/m1/s1

>  <InChI Key>
CKNNSJGYKWRNEN-CECVVVHYSA-N

