
 CHEMBL24445

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.0857    0.7579   -1.3367 C   0  0  0  0  0
    2.5947    1.0060   -1.3777 C   0  0  0  0  0
    2.9053    2.1410   -2.3559 C   0  0  0  0  0
    3.1147    1.2970    0.0449 C   0  0  0  0  0
    4.5674    1.4375    0.1126 N   0  0  0  0  0
    5.3806    0.3282    0.1130 C   0  0  0  0  0
    6.7397    0.4310    0.1157 C   0  0  0  0  0
    7.4196    1.6787    0.1348 C   0  0  0  0  0
    8.6435    1.7817    0.1516 O   0  0  0  0  0
    6.5526    2.7753    0.1393 N   0  0  0  0  0
    5.1470    2.7098    0.1200 C   0  0  0  0  0
    4.4570    3.7321    0.1033 O   0  0  0  0  0
    7.1813    4.0828    0.1368 C   0  0  0  0  0
    7.1906   -0.8594    0.0697 N   0  0  0  0  0
    6.0836   -1.6700    0.0775 C   0  0  0  0  0
    4.9671   -0.9707    0.0998 N   0  0  0  0  0
    8.5671   -1.3138   -0.0099 C   0  0  0  0  0
    9.0055   -1.4734   -1.4370 C   0  0  0  0  0
    9.7945   -0.6078   -2.0865 C   0  0  0  0  0
    0.8471   -0.0816   -0.6757 H   0  0  0  0  0
    0.7036    0.5163   -2.3339 H   0  0  0  0  0
    0.5478    1.6406   -0.9730 H   0  0  0  0  0
    3.0749    0.0955   -1.7571 H   0  0  0  0  0
    2.4935    3.0928   -2.0050 H   0  0  0  0  0
    2.4771    1.9314   -3.3419 H   0  0  0  0  0
    3.9842    2.2631   -2.4915 H   0  0  0  0  0
    2.8224    0.4871    0.7263 H   0  0  0  0  0
    2.6408    2.2069    0.4331 H   0  0  0  0  0
    6.4611    4.9020    0.1909 H   0  0  0  0  0
    7.7685    4.1869   -0.7820 H   0  0  0  0  0
    7.8631    4.1540    0.9903 H   0  0  0  0  0
    6.1486   -2.7506    0.0536 H   0  0  0  0  0
    8.6309   -2.2780    0.5085 H   0  0  0  0  0
    9.1978   -0.6141    0.5474 H   0  0  0  0  0
    8.6575   -2.3603   -1.9605 H   0  0  0  0  0
   10.1610    0.3004   -1.6117 H   0  0  0  0  0
   10.0762   -0.7761   -3.1227 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6 16  1  0  0  0
  6  7  2  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL24445

>  <PubChem CID>
44274636

>  <Formula>
C13H18N4O2

>  <Molecular Weight>
262.313000

>  <IUPAC Name>
1-methyl-3-(2-methylpropyl)-7-prop-2-enylpurine-2,6-dione

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC=C

>  <Isomeric SMILES>
CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC=C

>  <InChI Std. ID>
InChI=1S/C13H18N4O2/c1-5-6-16-8-14-11-10(16)12(18)15(4)13(19)17(11)7-9(2)3/h5,8-9H,1,6-7H2,2-4H3

>  <InChI Key>
PAECHPQBKBZYOT-UHFFFAOYSA-N

