
 1,7-Dimethyl-3-isobutylxanthine

 33 34  0  0  0  0  0  0  0  0999 V2000
    1.9634   -0.7779   -1.5673 C   0  0  0  0  0
    3.3908   -0.2258   -1.5622 C   0  0  0  0  0
    3.5499    0.8078   -2.6784 C   0  0  0  0  0
    3.7173    0.3544   -0.1721 C   0  0  0  0  0
    5.0909    0.8366   -0.0464 N   0  0  0  0  0
    6.1341   -0.0451    0.1153 C   0  0  0  0  0
    7.4267    0.3774    0.1891 C   0  0  0  0  0
    7.8030    1.7452    0.1234 C   0  0  0  0  0
    8.9720    2.1185    0.1528 O   0  0  0  0  0
    6.7064    2.6059    0.0135 N   0  0  0  0  0
    5.3634    2.2061   -0.1276 C   0  0  0  0  0
    4.4672    3.0331   -0.3238 O   0  0  0  0  0
    6.9957    4.0246   -0.0646 C   0  0  0  0  0
    8.1656   -0.7629    0.3171 N   0  0  0  0  0
    7.2853   -1.8122    0.3282 C   0  0  0  0  0
    6.0388   -1.4013    0.2045 N   0  0  0  0  0
    9.6002   -0.8541    0.4138 C   0  0  0  0  0
    1.8410   -1.5500   -0.8000 H   0  0  0  0  0
    1.7231   -1.2296   -2.5362 H   0  0  0  0  0
    1.2305    0.0133   -1.3724 H   0  0  0  0  0
    4.0730   -1.0578   -1.7752 H   0  0  0  0  0
    2.9230    1.6872   -2.4990 H   0  0  0  0  0
    3.2636    0.3808   -3.6454 H   0  0  0  0  0
    4.5891    1.1392   -2.7652 H   0  0  0  0  0
    3.5595   -0.4089    0.6008 H   0  0  0  0  0
    3.0213    1.1696    0.0601 H   0  0  0  0  0
    6.1382    4.6296    0.2429 H   0  0  0  0  0
    7.2488    4.2658   -1.1015 H   0  0  0  0  0
    7.8474    4.2797    0.5734 H   0  0  0  0  0
    7.6000   -2.8438    0.4244 H   0  0  0  0  0
    9.8951   -1.9043    0.4879 H   0  0  0  0  0
    9.9240   -0.3157    1.3083 H   0  0  0  0  0
   10.0387   -0.4123   -0.4848 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  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 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
1,7-Dimethyl-3-isobutylxanthine

>  <PubChem CID>
343637

>  <Formula>
C11H16N4O2

>  <Molecular Weight>
236.275000

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

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C11H16N4O2/c1-7(2)5-15-9-8(13(3)6-12-9)10(16)14(4)11(15)17/h6-7H,5H2,1-4H3

>  <InChI Key>
GJZLMIMXCYMPSI-UHFFFAOYSA-N

