
 3-Isobutyl-1-methylxanthine

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.9227    2.6280    1.8136 C   0  0  0  0  0
    3.4247    2.3454    1.7405 C   0  0  0  0  0
    3.8268    1.3933    2.8684 C   0  0  0  0  0
    3.7822    1.7895    0.3478 C   0  0  0  0  0
    5.2166    1.5942    0.1497 N   0  0  0  0  0
    6.0367    2.6563   -0.1496 C   0  0  0  0  0
    7.3782    2.4985   -0.2997 C   0  0  0  0  0
    8.0458    1.2561   -0.1681 C   0  0  0  0  0
    9.2630    1.1516   -0.2796 O   0  0  0  0  0
    7.1709    0.2023    0.1035 N   0  0  0  0  0
    5.7785    0.3211    0.2968 C   0  0  0  0  0
    5.0923   -0.6623    0.5919 O   0  0  0  0  0
    7.7361   -1.1217    0.2716 C   0  0  0  0  0
    7.8643    3.7418   -0.5771 N   0  0  0  0  0
    6.7878    4.5907   -0.5840 C   0  0  0  0  0
    5.6625    3.9544   -0.3244 N   0  0  0  0  0
    1.6244    3.3486    1.0449 H   0  0  0  0  0
    1.6520    3.0485    2.7878 H   0  0  0  0  0
    1.3388    1.7130    1.6661 H   0  0  0  0  0
    3.9539    3.2937    1.8964 H   0  0  0  0  0
    3.3662    0.4079    2.7408 H   0  0  0  0  0
    3.5129    1.7888    3.8404 H   0  0  0  0  0
    4.9127    1.2619    2.9078 H   0  0  0  0  0
    3.4253    2.4732   -0.4336 H   0  0  0  0  0
    3.2591    0.8396    0.1830 H   0  0  0  0  0
    7.1325   -1.8555   -0.2723 H   0  0  0  0  0
    7.7141   -1.3743    1.3368 H   0  0  0  0  0
    8.7670   -1.1800   -0.0874 H   0  0  0  0  0
    8.8330    3.9833   -0.7441 H   0  0  0  0  0
    6.8867    5.6503   -0.7821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  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 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
M  END

>  <Chemical Name>
3-Isobutyl-1-methylxanthine

>  <PubChem CID>
3758

>  <Formula>
C10H14N4O2

>  <Molecular Weight>
222.248000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

>  <InChI Key>
APIXJSLKIYYUKG-UHFFFAOYSA-N

