
 CHEMBL608003

 53 56  0  0  0  0  0  0  0  0999 V2000
   11.4267   10.7196   -3.5235 C   0  0  0  0  0
   11.0057    9.3618   -3.5724 O   0  0  0  0  0
   10.0761    8.9687   -2.6440 C   0  0  0  0  0
    9.9176    9.4573   -1.3380 C   0  0  0  0  0
    8.8980    8.9295   -0.5299 C   0  0  0  0  0
    8.0804    7.8796   -0.9794 C   0  0  0  0  0
    8.2709    7.3806   -2.2701 C   0  0  0  0  0
    9.2633    7.9191   -3.0897 C   0  0  0  0  0
    6.9982    7.3234   -0.0952 C   0  0  0  0  0
    5.7214    7.9207   -0.3950 N   0  0  0  0  0
    4.6049    7.6135    0.3499 C   0  0  0  0  0
    4.5913    6.7637    1.2371 O   0  0  0  0  0
    3.3609    8.3959   -0.0668 C   0  0  0  0  0
    2.2859    8.4230    1.0218 C   0  0  0  0  0
    1.4742    9.6281    0.5844 C   0  0  0  0  0
    2.6010   10.5811    0.1458 C   0  0  0  0  0
    3.6693    9.7635   -0.3971 O   0  0  0  0  0
    2.2128   11.5807   -0.8267 N   0  0  0  0  0
    2.7305   11.7718   -2.0798 C   0  0  0  0  0
    2.1752   12.7979   -2.6932 N   0  0  0  0  0
    1.2473   13.2834   -1.7955 C   0  0  0  0  0
    1.2578   12.5397   -0.6271 C   0  0  0  0  0
    0.4899   12.7193    0.4597 N   0  0  0  0  0
   -0.3250   13.7835    0.2971 C   0  0  0  0  0
   -0.4345   14.6011   -0.7728 N   0  0  0  0  0
    0.3432   14.3567   -1.8516 C   0  0  0  0  0
    0.2241   15.1939   -2.9547 N   0  0  0  0  0
    0.6200    9.2286   -0.4955 O   0  0  0  0  0
    2.8221    8.6881    2.3223 O   0  0  0  0  0
   10.7538   10.4506   -0.9005 O   0  0  0  0  0
   11.0449   10.4583    0.4931 C   0  0  0  0  0
   12.2326   10.8476   -2.7948 H   0  0  0  0  0
   10.5946   11.4053   -3.3314 H   0  0  0  0  0
   11.8373   10.9722   -4.5061 H   0  0  0  0  0
    8.7229    9.3297    0.4651 H   0  0  0  0  0
    7.6484    6.5722   -2.6485 H   0  0  0  0  0
    9.4047    7.5228   -4.0930 H   0  0  0  0  0
    7.2288    7.5013    0.9618 H   0  0  0  0  0
    6.9149    6.2378   -0.2212 H   0  0  0  0  0
    5.6942    8.7821   -0.9327 H   0  0  0  0  0
    2.9678    7.9290   -0.9784 H   0  0  0  0  0
    1.7102    7.4932    1.0584 H   0  0  0  0  0
    0.8596   10.0505    1.3860 H   0  0  0  0  0
    3.0231   11.1143    1.0063 H   0  0  0  0  0
    3.5085   11.1434   -2.4951 H   0  0  0  0  0
   -0.9786   14.0147    1.1339 H   0  0  0  0  0
   -0.1548   16.0975   -2.7047 H   0  0  0  0  0
    1.0395   15.1778   -3.5573 H   0  0  0  0  0
   -0.0216    9.9513   -0.6358 H   0  0  0  0  0
    3.3565    7.9021    2.5672 H   0  0  0  0  0
   11.9487   11.0575    0.6415 H   0  0  0  0  0
   11.2470    9.4517    0.8753 H   0  0  0  0  0
   10.2334   10.9353    1.0518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 30  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 44  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 30 31  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608003

>  <PubChem CID>
46875320

>  <Formula>
C19H22N6O6

>  <Molecular Weight>
430.421000

>  <IUPAC Name>
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CNC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CNC(=O)[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C3N=CN=C4N)O)O)OC

>  <InChI Std. ID>
InChI=1S/C19H22N6O6/c1-29-10-4-3-9(5-11(10)30-2)6-21-18(28)15-13(26)14(27)19(31-15)25-8-24-12-16(20)22-7-23-17(12)25/h3-5,7-8,13-15,19,26-27H,6H2,1-2H3,(H,21,28)(H2,20,22,23)/t13-,14+,15-,19?/m0/s1

>  <InChI Key>
LQAZHNHWXDUXTM-FRLFKWGPSA-N

