
 CHEMBL146549

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.9088    1.7687    1.9265 C   0  0  0  0  0
    3.2907    3.1418    2.2448 C   0  0  0  0  0
    1.8128    3.1701    1.8127 C   0  0  0  0  0
    3.4639    3.3732    3.7576 C   0  0  0  0  0
    2.5022    2.9576    4.6974 C   0  0  0  0  0
    2.7074    3.1258    6.0709 C   0  0  0  0  0
    3.8834    3.7056    6.5363 C   0  0  0  0  0
    4.8560    4.1129    5.6297 C   0  0  0  0  0
    4.6511    3.9448    4.2569 C   0  0  0  0  0
    3.9850    4.2239    1.5776 O   0  0  0  0  0
    4.1652    4.1070    0.1625 C   0  0  0  0  0
    4.9866    5.2769   -0.3836 C   0  0  0  0  0
    4.5097    6.6865   -0.0203 C   0  0  0  0  0
    5.7532    7.4915   -0.3692 C   0  0  0  0  0
    6.8483    6.5585    0.1864 C   0  0  0  0  0
    6.3508    5.1972    0.0834 O   0  0  0  0  0
    8.1402    6.6467   -0.4602 N   0  0  0  0  0
    8.8598    5.6203   -1.0136 C   0  0  0  0  0
   10.0386    6.0174   -1.4469 N   0  0  0  0  0
   10.0853    7.3632   -1.1493 C   0  0  0  0  0
    8.9026    7.7785   -0.5589 C   0  0  0  0  0
    8.5812    9.0233   -0.1726 N   0  0  0  0  0
    9.5991    9.8773   -0.4146 C   0  0  0  0  0
   10.8008    9.6142   -0.9755 N   0  0  0  0  0
   11.0738    8.3405   -1.3410 C   0  0  0  0  0
   12.3148    8.0660   -1.9017 N   0  0  0  0  0
    5.8110    7.6556   -1.7929 O   0  0  0  0  0
    4.2316    6.8699    1.3695 O   0  0  0  0  0
    4.9951    1.7801    2.0743 H   0  0  0  0  0
    3.7317    1.4772    0.8856 H   0  0  0  0  0
    3.4869    0.9776    2.5571 H   0  0  0  0  0
    1.7030    3.0364    0.7318 H   0  0  0  0  0
    1.3545    4.1358    2.0578 H   0  0  0  0  0
    1.2222    2.3747    2.2781 H   0  0  0  0  0
    1.5779    2.4793    4.3866 H   0  0  0  0  0
    1.9488    2.7956    6.7759 H   0  0  0  0  0
    4.0430    3.8310    7.6031 H   0  0  0  0  0
    5.7798    4.5574    5.9887 H   0  0  0  0  0
    5.4375    4.2588    3.5720 H   0  0  0  0  0
    3.1924    4.1031   -0.3359 H   0  0  0  0  0
    4.7026    3.1825   -0.0666 H   0  0  0  0  0
    5.0339    5.1707   -1.4753 H   0  0  0  0  0
    3.6246    6.9708   -0.5976 H   0  0  0  0  0
    5.7738    8.4803    0.1006 H   0  0  0  0  0
    7.0117    6.7460    1.2550 H   0  0  0  0  0
    8.4832    4.6063   -1.0671 H   0  0  0  0  0
    9.4340   10.9115   -0.1258 H   0  0  0  0  0
   12.7486    8.8857   -2.3024 H   0  0  0  0  0
   12.3320    7.2069   -2.4407 H   0  0  0  0  0
    6.5139    8.3103   -1.9711 H   0  0  0  0  0
    4.0013    5.9942    1.7512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 10  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 45  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL146549

>  <PubChem CID>
20696356

>  <Formula>
C19H23N5O4

>  <Molecular Weight>
385.424000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C1=CC=CC=C1)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

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

>  <InChI Std. ID>
InChI=1S/C19H23N5O4/c1-19(2,11-6-4-3-5-7-11)27-8-12-14(25)15(26)18(28-12)24-10-23-13-16(20)21-9-22-17(13)24/h3-7,9-10,12,14-15,18,25-26H,8H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1

>  <InChI Key>
BQXWWDVKJFOOSA-SCFUHWHPSA-N

