
 1,3-Diisobutylxanthine

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.2454    3.1990    2.6290 C   0  0  0  0  0
    2.7561    1.8706    2.0482 C   0  0  0  0  0
    1.2407    1.7603    2.2325 C   0  0  0  0  0
    3.1094    1.7160    0.5550 C   0  0  0  0  0
    4.5452    1.6173    0.3042 N   0  0  0  0  0
    5.2861    2.7283   -0.0177 C   0  0  0  0  0
    6.6287    2.6566   -0.2108 C   0  0  0  0  0
    7.3747    1.4561   -0.1184 C   0  0  0  0  0
    8.5891    1.4243   -0.2874 O   0  0  0  0  0
    6.5777    0.3435    0.1758 N   0  0  0  0  0
    5.1856    0.3780    0.4121 C   0  0  0  0  0
    4.5561   -0.6437    0.7043 O   0  0  0  0  0
    7.2499   -0.9519    0.2505 C   0  0  0  0  0
    7.9446   -1.2140    1.6023 C   0  0  0  0  0
    6.9574   -1.2602    2.7693 C   0  0  0  0  0
    8.7199   -2.5322    1.5320 C   0  0  0  0  0
    7.0266    3.9313   -0.4885 N   0  0  0  0  0
    5.8993    4.7102   -0.4534 C   0  0  0  0  0
    4.8256    4.0015   -0.1696 N   0  0  0  0  0
    4.3384    3.2488    2.6396 H   0  0  0  0  0
    2.9083    3.3201    3.6642 H   0  0  0  0  0
    2.8671    4.0492    2.0512 H   0  0  0  0  0
    3.2272    1.0593    2.6174 H   0  0  0  0  0
    0.7144    2.5328    1.6611 H   0  0  0  0  0
    0.9655    1.8729    3.2866 H   0  0  0  0  0
    0.8784    0.7832    1.8966 H   0  0  0  0  0
    2.6925    2.5433   -0.0325 H   0  0  0  0  0
    2.6396    0.8017    0.1701 H   0  0  0  0  0
    8.0019   -0.9855   -0.5487 H   0  0  0  0  0
    6.5369   -1.7556    0.0325 H   0  0  0  0  0
    8.6631   -0.4093    1.8015 H   0  0  0  0  0
    6.1826   -2.0168    2.6055 H   0  0  0  0  0
    6.4682   -0.2918    2.9128 H   0  0  0  0  0
    7.4727   -1.5048    3.7044 H   0  0  0  0  0
    8.0513   -3.3752    1.3243 H   0  0  0  0  0
    9.2348   -2.7347    2.4771 H   0  0  0  0  0
    9.4764   -2.4976    0.7411 H   0  0  0  0  0
    7.9722    4.2359   -0.6811 H   0  0  0  0  0
    5.9240    5.7762   -0.6398 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 19  1  0  0  0
  6  7  2  0  0  0
  7 17  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 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
1,3-Diisobutylxanthine

>  <PubChem CID>
3048504

>  <Formula>
C13H20N4O2

>  <Molecular Weight>
264.329000

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

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C13H20N4O2/c1-8(2)5-16-11-10(14-7-15-11)12(18)17(13(16)19)6-9(3)4/h7-9H,5-6H2,1-4H3,(H,14,15)

>  <InChI Key>
IPUAJXHKDUKOCH-UHFFFAOYSA-N

