
 CHEMBL2113626

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.6815   10.7799    2.0756 C   0  0  0  0  0
    4.2058    9.6014    1.2763 C   0  0  0  0  0
    3.1078    8.8522    0.6952 N   0  0  0  0  0
    2.8882    7.5039    0.7223 C   0  0  0  0  0
    1.9078    7.0513    0.1298 O   0  0  0  0  0
    3.8382    6.6042    1.5151 C   0  0  0  0  0
    3.4259    5.1257    1.4987 C   0  0  0  0  0
    4.7291    4.4660    1.9150 C   0  0  0  0  0
    5.7325    5.3170    1.1179 C   0  0  0  0  0
    5.1836    6.6532    1.0133 O   0  0  0  0  0
    7.0561    5.3967    1.6957 N   0  0  0  0  0
    7.6051    6.4657    2.3547 C   0  0  0  0  0
    8.8467    6.2334    2.7262 N   0  0  0  0  0
    9.0961    4.9434    2.3159 C   0  0  0  0  0
    7.9921    4.3996    1.6815 C   0  0  0  0  0
    7.8751    3.1608    1.1774 N   0  0  0  0  0
    9.0086    2.4522    1.3685 C   0  0  0  0  0
   10.1450    2.8360    1.9960 N   0  0  0  0  0
   10.2117    4.1117    2.4576 C   0  0  0  0  0
   11.3502    4.6256    3.0754 N   0  0  0  0  0
   12.4590    3.9835    3.5441 C   0  0  0  0  0
   13.3565    4.6727    4.0239 O   0  0  0  0  0
   12.4141    2.6161    3.5173 N   0  0  0  0  0
   13.2632    1.7125    4.1821 C   0  0  0  0  0
   14.4465    2.0827    4.8211 C   0  0  0  0  0
   15.1957    1.1398    5.5334 C   0  0  0  0  0
   14.7685   -0.1877    5.6235 C   0  0  0  0  0
   13.5972   -0.5663    4.9600 C   0  0  0  0  0
   12.8565    0.3748    4.2378 C   0  0  0  0  0
   15.5405   -1.1932    6.4239 C   0  0  0  0  0
    4.8718    4.6018    3.3349 O   0  0  0  0  0
    3.0863    4.6418    0.1955 O   0  0  0  0  0
    4.5083   11.3316    2.5327 H   0  0  0  0  0
    3.0099   10.4420    2.8721 H   0  0  0  0  0
    3.1198   11.4688    1.4362 H   0  0  0  0  0
    4.8186    8.9687    1.9205 H   0  0  0  0  0
    4.8302    9.9538    0.4490 H   0  0  0  0  0
    2.4582    9.3515    0.0981 H   0  0  0  0  0
    3.8586    6.9651    2.5513 H   0  0  0  0  0
    2.5917    4.9268    2.1791 H   0  0  0  0  0
    4.7857    3.4046    1.6519 H   0  0  0  0  0
    5.8398    4.9439    0.0921 H   0  0  0  0  0
    7.0596    7.3842    2.5330 H   0  0  0  0  0
    9.0089    1.4419    0.9661 H   0  0  0  0  0
   11.3394    5.6194    3.2753 H   0  0  0  0  0
   11.5993    2.2328    3.0500 H   0  0  0  0  0
   14.8160    3.1028    4.7869 H   0  0  0  0  0
   16.1097    1.4623    6.0271 H   0  0  0  0  0
   13.2447   -1.5936    5.0153 H   0  0  0  0  0
   11.9386    0.0551    3.7521 H   0  0  0  0  0
   15.8984   -1.9991    5.7760 H   0  0  0  0  0
   14.9050   -1.6159    7.2091 H   0  0  0  0  0
   16.4098   -0.7376    6.9096 H   0  0  0  0  0
    5.5235    3.9360    3.6250 H   0  0  0  0  0
    2.3430    5.2008   -0.1247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 42  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113626

>  <PubChem CID>
10503298

>  <Formula>
C20H23N7O5

>  <Molecular Weight>
441.448000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methylphenyl)carbamoylamino]purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=C(C=C4)C)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=C(C=C4)C)O)O

>  <InChI Std. ID>
InChI=1S/C20H23N7O5/c1-3-21-18(30)15-13(28)14(29)19(32-15)27-9-24-12-16(22-8-23-17(12)27)26-20(31)25-11-6-4-10(2)5-7-11/h4-9,13-15,19,28-29H,3H2,1-2H3,(H,21,30)(H2,22,23,25,26,31)/t13-,14+,15-,19+/m0/s1

>  <InChI Key>
DCWCIJXJORRPCS-QCUYGVNKSA-N

