
 CHEMBL357346

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0394    1.2009   -1.6448 C   0  0  0  0  0
    2.5562    1.1908   -1.5537 C   0  0  0  0  0
    3.0325    1.2102   -0.0989 C   0  0  0  0  0
    4.4887    1.2190   -0.0156 N   0  0  0  0  0
    5.1353   -0.0213   -0.0346 C   0  0  0  0  0
    4.5681   -1.1076   -0.1030 O   0  0  0  0  0
    6.5452    0.0961    0.0124 C   0  0  0  0  0
    7.2042    1.2822    0.0564 C   0  0  0  0  0
    8.5537    1.1025    0.0742 N   0  0  0  0  0
    8.7282   -0.2085    0.0544 C   0  0  0  0  0
    7.5142   -0.8624    0.0163 N   0  0  0  0  0
   10.0199   -0.9516    0.0838 C   0  0  0  0  0
   11.1896   -0.1696   -0.5083 C   0  0  0  0  0
   12.3991   -0.9230    0.0216 C   0  0  0  0  0
   12.0146   -1.3158    1.4445 C   0  0  0  0  0
   10.4868   -1.2594    1.5084 C   0  0  0  0  0
    6.5283    2.4769    0.0454 N   0  0  0  0  0
    5.1349    2.4762   -0.0147 C   0  0  0  0  0
    4.4865    3.5246   -0.0920 O   0  0  0  0  0
    7.2323    3.7360    0.1192 C   0  0  0  0  0
    7.3718    4.0971    1.4924 O   0  0  0  0  0
    8.0286    5.3531    1.6296 C   0  0  0  0  0
    8.1862    5.6576    3.1060 C   0  0  0  0  0
    0.7228    1.1712   -2.6922 H   0  0  0  0  0
    0.6258    2.1070   -1.1907 H   0  0  0  0  0
    0.6094    0.3329   -1.1352 H   0  0  0  0  0
    2.9566    2.0579   -2.0921 H   0  0  0  0  0
    2.9423    0.2996   -2.0623 H   0  0  0  0  0
    2.6456    0.3301    0.4291 H   0  0  0  0  0
    2.6295    2.0902    0.4154 H   0  0  0  0  0
    7.3642   -1.8622   -0.0051 H   0  0  0  0  0
    9.9129   -1.8947   -0.4696 H   0  0  0  0  0
   11.2098    0.8671   -0.1497 H   0  0  0  0  0
   11.1646   -0.1462   -1.6025 H   0  0  0  0  0
   12.5709   -1.8246   -0.5785 H   0  0  0  0  0
   13.3118   -0.3207   -0.0099 H   0  0  0  0  0
   12.3933   -2.3127    1.6930 H   0  0  0  0  0
   12.4437   -0.6128    2.1674 H   0  0  0  0  0
   10.0646   -2.2031    1.8714 H   0  0  0  0  0
   10.1787   -0.4783    2.2150 H   0  0  0  0  0
    6.6691    4.5124   -0.4103 H   0  0  0  0  0
    8.2189    3.6424   -0.3508 H   0  0  0  0  0
    7.4300    6.1362    1.1514 H   0  0  0  0  0
    9.0141    5.3129    1.1526 H   0  0  0  0  0
    7.2108    5.6773    3.6031 H   0  0  0  0  0
    8.6778    6.6233    3.2542 H   0  0  0  0  0
    8.7798    4.8803    3.5984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 31  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL357346

>  <PubChem CID>
44368334

>  <Formula>
C16H24N4O3

>  <Molecular Weight>
320.393000

>  <IUPAC Name>
8-cyclopentyl-3-(ethoxymethyl)-1-propyl-7H-purine-2,6-dione

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)COCC

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)COCC

>  <InChI Std. ID>
InChI=1S/C16H24N4O3/c1-3-9-19-15(21)12-14(20(16(19)22)10-23-4-2)18-13(17-12)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

>  <InChI Key>
CKVKIGDVMJKZCT-UHFFFAOYSA-N

