
 Allyltheobromine

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.0274    0.3340    0.1010 C   0  0  0  0  0
    2.4662    0.3250    0.0246 N   0  0  0  0  0
    3.2795    1.4257   -0.0374 C   0  0  0  0  0
    4.5520    1.0868   -0.1020 N   0  0  0  0  0
    4.5408   -0.2751   -0.0816 C   0  0  0  0  0
    3.2767   -0.7737   -0.0020 C   0  0  0  0  0
    2.9897   -2.1648    0.0417 C   0  0  0  0  0
    1.8457   -2.6012    0.1405 O   0  0  0  0  0
    4.1400   -2.9594   -0.0233 N   0  0  0  0  0
    5.4635   -2.4799   -0.1061 C   0  0  0  0  0
    6.4238   -3.2543   -0.1551 O   0  0  0  0  0
    5.6412   -1.0956   -0.1299 N   0  0  0  0  0
    6.9721   -0.5213   -0.2094 C   0  0  0  0  0
    3.9515   -4.3995    0.0036 C   0  0  0  0  0
    3.8501   -4.9118   -1.4073 C   0  0  0  0  0
    2.7539   -5.4729   -1.9348 C   0  0  0  0  0
    0.6680    1.3661    0.0844 H   0  0  0  0  0
    0.7257   -0.1463    1.0350 H   0  0  0  0  0
    0.6292   -0.2078   -0.7605 H   0  0  0  0  0
    2.8993    2.4396   -0.0325 H   0  0  0  0  0
    7.7478   -1.2907   -0.2436 H   0  0  0  0  0
    7.1428    0.1070    0.6706 H   0  0  0  0  0
    7.0449    0.0885   -1.1155 H   0  0  0  0  0
    3.0537   -4.6522    0.5797 H   0  0  0  0  0
    4.7959   -4.8872    0.5032 H   0  0  0  0  0
    4.7483   -4.8310   -2.0172 H   0  0  0  0  0
    1.8366   -5.5803   -1.3632 H   0  0  0  0  0
    2.7516   -5.8330   -2.9590 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  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  5  6  2  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 14  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 21  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
Allyltheobromine

>  <PubChem CID>
237430

>  <Formula>
C10H12N4O2

>  <Molecular Weight>
220.232000

>  <IUPAC Name>
3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

>  <XlogP>
0.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)CC=C

>  <Isomeric SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)CC=C

>  <InChI Std. ID>
InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3

>  <InChI Key>
BTFHIKZOEZREBX-UHFFFAOYSA-N

