
 3-isopropyl-1-methylxanthine

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.9030   -0.2514    1.4952 C   0  0  0  0  0
    2.4548    0.0642    0.1036 C   0  0  0  0  0
    1.4382   -0.2602   -0.9944 C   0  0  0  0  0
    2.9743    1.4405    0.0241 N   0  0  0  0  0
    2.1446    2.5423    0.0650 C   0  0  0  0  0
    2.6381    3.8086    0.0427 C   0  0  0  0  0
    4.0168    4.1188   -0.0258 C   0  0  0  0  0
    4.4340    5.2724   -0.0151 O   0  0  0  0  0
    4.8205    2.9796   -0.0893 N   0  0  0  0  0
    4.3638    1.6482   -0.0051 C   0  0  0  0  0
    5.1626    0.7078    0.0463 O   0  0  0  0  0
    6.2534    3.1969   -0.1353 C   0  0  0  0  0
    1.5531    4.6322    0.1109 N   0  0  0  0  0
    0.4514    3.8216    0.1759 C   0  0  0  0  0
    0.7844    2.5468    0.1535 N   0  0  0  0  0
    2.6584   -0.0561    2.2641 H   0  0  0  0  0
    1.6131   -1.3051    1.5662 H   0  0  0  0  0
    1.0228    0.3543    1.7327 H   0  0  0  0  0
    3.2929   -0.6241   -0.0586 H   0  0  0  0  0
    0.4894    0.2655   -0.8545 H   0  0  0  0  0
    1.2156   -1.3328   -1.0021 H   0  0  0  0  0
    1.8317    0.0096   -1.9802 H   0  0  0  0  0
    6.7796    2.3395   -0.5639 H   0  0  0  0  0
    6.6081    3.3581    0.8877 H   0  0  0  0  0
    6.4893    4.0836   -0.7319 H   0  0  0  0  0
    1.5681    5.6441    0.1174 H   0  0  0  0  0
   -0.5555    4.2136    0.2396 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 15  1  0  0  0
  5  6  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
M  END

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

>  <PubChem CID>
10219934

>  <Formula>
C9H12N4O2

>  <Molecular Weight>
208.221000

>  <IUPAC Name>
1-methyl-3-propan-2-yl-7H-purine-2,6-dione

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)N1C2=C(C(=O)N(C1=O)C)NC=N2

>  <Isomeric SMILES>
CC(C)N1C2=C(C(=O)N(C1=O)C)NC=N2

>  <InChI Std. ID>
InChI=1S/C9H12N4O2/c1-5(2)13-7-6(10-4-11-7)8(14)12(3)9(13)15/h4-5H,1-3H3,(H,10,11)

>  <InChI Key>
ZBQTVZYXBOKEMJ-UHFFFAOYSA-N

