
 CHEMBL193421

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.5520   -0.2282    0.1367 C   0  0  0  0  0
    0.5101    0.3570   -0.7633 C   0  0  0  0  0
    0.7988    0.0968    0.7009 C   0  0  0  0  0
    1.6973   -0.9777    1.1160 N   0  0  0  0  0
    3.0871   -0.7606    1.0786 C   0  0  0  0  0
    3.6187    0.4868    1.1998 N   0  0  0  0  0
    4.9618    0.6260    1.1702 C   0  0  0  0  0
    5.9006   -0.3325    1.0272 N   0  0  0  0  0
    5.3300   -1.5387    0.8895 C   0  0  0  0  0
    3.9783   -1.8371    0.9130 C   0  0  0  0  0
    3.7711   -3.1924    0.7520 N   0  0  0  0  0
    4.9788   -3.7030    0.6209 C   0  0  0  0  0
    5.9512   -2.7416    0.6949 N   0  0  0  0  0
    7.3808   -2.9336    0.6202 C   0  0  0  0  0
    8.0714   -3.1217    1.9821 C   0  0  0  0  0
    9.3086   -3.8857    1.5402 C   0  0  0  0  0
    8.6885   -4.8602    0.5259 C   0  0  0  0  0
    7.6803   -4.1035   -0.1886 O   0  0  0  0  0
    9.6620   -5.4840   -0.4691 C   0  0  0  0  0
   10.3506   -4.4702   -1.2025 O   0  0  0  0  0
   10.2248   -2.9522    0.9649 O   0  0  0  0  0
    7.3285   -3.9475    2.8904 O   0  0  0  0  0
    0.3559    1.7684   -1.2770 C   0  0  0  0  0
   -0.7389    2.1324   -2.0790 C   0  0  0  0  0
   -0.8839    3.4325   -2.5696 C   0  0  0  0  0
    0.0722    4.3989   -2.2706 C   0  0  0  0  0
    1.1721    4.0626   -1.4871 C   0  0  0  0  0
    1.3120    2.7595   -1.0011 C   0  0  0  0  0
   -1.3825    0.3974    0.4441 H   0  0  0  0  0
   -0.8173   -1.2681   -0.0100 H   0  0  0  0  0
    0.9751   -0.3314   -1.4660 H   0  0  0  0  0
    0.8467    0.9533    1.3703 H   0  0  0  0  0
    1.4936   -1.9341    0.8303 H   0  0  0  0  0
    5.3320    1.6423    1.2752 H   0  0  0  0  0
    5.2072   -4.7517    0.4745 H   0  0  0  0  0
    7.8072   -2.0791    0.0804 H   0  0  0  0  0
    8.2916   -2.1669    2.4702 H   0  0  0  0  0
    9.8125   -4.4205    2.3508 H   0  0  0  0  0
    8.1593   -5.6645    1.0521 H   0  0  0  0  0
    9.1343   -6.1153   -1.1914 H   0  0  0  0  0
   10.4091   -6.0914    0.0501 H   0  0  0  0  0
    9.6699   -4.0318   -1.7513 H   0  0  0  0  0
   10.7199   -3.4115    0.2518 H   0  0  0  0  0
    6.6253   -3.3960    3.2823 H   0  0  0  0  0
   -1.4926    1.3870   -2.3252 H   0  0  0  0  0
   -1.7424    3.6872   -3.1850 H   0  0  0  0  0
   -0.0386    5.4108   -2.6496 H   0  0  0  0  0
    1.9241    4.8110   -1.2524 H   0  0  0  0  0
    2.1800    2.5098   -0.3933 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL193421

>  <PubChem CID>
44401487

>  <Formula>
C19H21N5O4

>  <Molecular Weight>
383.408000

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

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(C1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1C(C1NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-11(12)10-4-2-1-3-5-10/h1-5,8-9,11-13,15-16,19,25-27H,6-7H2,(H,20,21,23)/t11?,12?,13-,15-,16-,19-/m1/s1

>  <InChI Key>
GAIXIJBBHRACLL-UIKOTCIDSA-N

