8-Bromo-3-methyl-7-(2-butynyl)-xanthine
  -molcms-06052623352D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.9487    1.7024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -1.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -1.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -0.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  6 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <ProductName>
8-Bromo-3-methyl-7-(2-butynyl)-xanthine

>  <CASNumber>
666816-98-4

>  <MolecularFormula>
C10H9BrN4O2

>  <MDLNo>
MFCD22126091

>  <MolWt>
297.11

>  <BoilingPoint>


>  <MeltingPoint>


>  <MolFile>


>  <Smiles>
BrC1=NC2=C(C(N([H])C(N2C([H])([H])[H])=O)=O)N1C([H])([H])C#CC([H])([H])[H]

$$$$