
 CHEMBL2113426

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.2974    5.6775   -1.4017 C   0  0  0  0  0
    0.2134    5.6819   -1.5463 C   0  0  0  0  0
    0.9961    5.2946    0.0508 S   0  0  0  0  0
    2.7372    5.4359   -0.4650 C   0  0  0  0  0
    3.7030    5.3580    0.7156 C   0  0  0  0  0
    3.6560    4.0789    1.5653 C   0  0  0  0  0
    5.0616    4.0718    2.1464 C   0  0  0  0  0
    5.8696    4.4899    0.9053 C   0  0  0  0  0
    5.0584    5.4668    0.2061 O   0  0  0  0  0
    7.1764    5.0468    1.1776 N   0  0  0  0  0
    7.6050    6.3224    0.9217 C   0  0  0  0  0
    8.8257    6.5320    1.3691 N   0  0  0  0  0
    9.2132    5.3246    1.9165 C   0  0  0  0  0
    8.2086    4.3821    1.7807 C   0  0  0  0  0
    8.2335    3.1004    2.1835 N   0  0  0  0  0
    9.4117    2.8102    2.7700 C   0  0  0  0  0
   10.4710    3.6220    2.9748 N   0  0  0  0  0
   10.3982    4.9160    2.5609 C   0  0  0  0  0
   11.4453    5.8064    2.7964 N   0  0  0  0  0
   12.7642    5.2173    2.9069 C   0  0  0  0  0
   13.7902    6.3067    3.1320 C   0  0  0  0  0
   14.8488    6.4942    2.2314 C   0  0  0  0  0
   15.8033    7.4858    2.4601 C   0  0  0  0  0
   15.7131    8.3011    3.5860 C   0  0  0  0  0
   14.6658    8.1252    4.4886 C   0  0  0  0  0
   13.7117    7.1336    4.2639 C   0  0  0  0  0
    5.0761    5.0083    3.2349 O   0  0  0  0  0
    3.4555    2.9109    0.7689 O   0  0  0  0  0
   -1.7634    5.9050   -2.3660 H   0  0  0  0  0
   -1.6349    6.4344   -0.6850 H   0  0  0  0  0
   -1.6685    4.6994   -1.0770 H   0  0  0  0  0
    0.5480    6.6679   -1.8830 H   0  0  0  0  0
    0.5189    4.9357   -2.2856 H   0  0  0  0  0
    2.8843    6.3927   -0.9782 H   0  0  0  0  0
    2.9635    4.6527   -1.1966 H   0  0  0  0  0
    3.5610    6.2337    1.3637 H   0  0  0  0  0
    2.8788    4.1226    2.3351 H   0  0  0  0  0
    5.3733    3.0917    2.5246 H   0  0  0  0  0
    6.0136    3.6471    0.2180 H   0  0  0  0  0
    6.9885    7.0584    0.4188 H   0  0  0  0  0
    9.5249    1.7902    3.1285 H   0  0  0  0  0
   11.3760    6.6212    2.1904 H   0  0  0  0  0
   13.0074    4.6582    1.9949 H   0  0  0  0  0
   12.8211    4.5199    3.7520 H   0  0  0  0  0
   14.9376    5.8672    1.3470 H   0  0  0  0  0
   16.6230    7.6233    1.7559 H   0  0  0  0  0
   16.4580    9.0741    3.7602 H   0  0  0  0  0
   14.5923    8.7609    5.3668 H   0  0  0  0  0
   12.8953    7.0040    4.9721 H   0  0  0  0  0
    5.7368    5.7016    3.0738 H   0  0  0  0  0
    2.4962    2.8585    0.5894 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 39  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 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>
CHEMBL2113426

>  <PubChem CID>
10573122

>  <Formula>
C19H23N5O3S

>  <Molecular Weight>
401.485000

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

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=CC=C4)O)O

>  <Isomeric SMILES>
CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC=CC=C4)O)O

>  <InChI Std. ID>
InChI=1S/C19H23N5O3S/c1-2-28-9-13-15(25)16(26)19(27-13)24-11-23-14-17(21-10-22-18(14)24)20-8-12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19,25-26H,2,8-9H2,1H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1

>  <InChI Key>
AODTZNBIOJWFHW-NVQRDWNXSA-N

