
 1-Isoamyl-3-isobutylxanthine

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.0437   -0.8049   -1.5105 C   0  0  0  0  0
    4.5010   -0.5790   -1.9183 C   0  0  0  0  0
    4.6918   -0.9809   -3.3829 C   0  0  0  0  0
    4.9444    0.8813   -1.7136 C   0  0  0  0  0
    4.9629    1.3089   -0.2409 C   0  0  0  0  0
    5.3889    2.6973   -0.0910 N   0  0  0  0  0
    6.7545    2.9324    0.0953 C   0  0  0  0  0
    7.6197    2.0648    0.1254 O   0  0  0  0  0
    7.0526    4.3079    0.2543 C   0  0  0  0  0
    6.1245    5.2979    0.1805 C   0  0  0  0  0
    6.6859    6.5230    0.3826 N   0  0  0  0  0
    7.9656    6.2747    0.5777 C   0  0  0  0  0
    8.2385    4.9337    0.5027 N   0  0  0  0  0
    4.7985    5.0271   -0.0673 N   0  0  0  0  0
    4.3922    3.6928   -0.1920 C   0  0  0  0  0
    3.2097    3.3922   -0.3814 O   0  0  0  0  0
    3.8124    6.1039   -0.1491 C   0  0  0  0  0
    3.5565    6.6703   -1.5634 C   0  0  0  0  0
    4.8000    7.2998   -2.1901 C   0  0  0  0  0
    2.9457    5.6459   -2.5190 C   0  0  0  0  0
    2.9001   -0.6520   -0.4369 H   0  0  0  0  0
    2.7323   -1.8311   -1.7339 H   0  0  0  0  0
    2.3721   -0.1246   -2.0452 H   0  0  0  0  0
    5.1357   -1.2312   -1.3052 H   0  0  0  0  0
    4.0882   -0.3551   -4.0490 H   0  0  0  0  0
    4.3999   -2.0246   -3.5417 H   0  0  0  0  0
    5.7408   -0.8806   -3.6804 H   0  0  0  0  0
    4.2902    1.5507   -2.2871 H   0  0  0  0  0
    5.9523    1.0126   -2.1292 H   0  0  0  0  0
    5.6397    0.6559    0.3225 H   0  0  0  0  0
    3.9705    1.1973    0.2072 H   0  0  0  0  0
    8.7324    7.0127    0.7756 H   0  0  0  0  0
    9.1396    4.4872    0.6171 H   0  0  0  0  0
    4.1250    6.9162    0.5195 H   0  0  0  0  0
    2.8627    5.7342    0.2579 H   0  0  0  0  0
    2.8170    7.4738   -1.4437 H   0  0  0  0  0
    5.5637    6.5497   -2.4186 H   0  0  0  0  0
    5.2368    8.0502   -1.5235 H   0  0  0  0  0
    4.5429    7.8032   -3.1287 H   0  0  0  0  0
    3.6476    4.8393   -2.7527 H   0  0  0  0  0
    2.6653    6.1230   -3.4645 H   0  0  0  0  0
    2.0386    5.2060   -2.0921 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
1-Isoamyl-3-isobutylxanthine

>  <PubChem CID>
152034

>  <Formula>
C14H22N4O2

>  <Molecular Weight>
278.356000

>  <IUPAC Name>
1-(3-methylbutyl)-3-(2-methylpropyl)-7H-purine-2,6-dione

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CCN1C(=O)C2=C(N=CN2)N(C1=O)CC(C)C

>  <Isomeric SMILES>
CC(C)CCN1C(=O)C2=C(N=CN2)N(C1=O)CC(C)C

>  <InChI Std. ID>
InChI=1S/C14H22N4O2/c1-9(2)5-6-17-13(19)11-12(16-8-15-11)18(14(17)20)7-10(3)4/h8-10H,5-7H2,1-4H3,(H,15,16)

>  <InChI Key>
HRWQHFZQHIUCCC-UHFFFAOYSA-N

