
 (E)-8-(2,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.3000   -0.6260    1.2809 C   0  0  0  0  0
    2.4698   -0.0692   -0.1247 C   0  0  0  0  0
    2.9529    1.3070   -0.1073 N   0  0  0  0  0
    2.0738    2.3596   -0.0098 C   0  0  0  0  0
    2.4972    3.6492    0.0461 C   0  0  0  0  0
    3.8713    4.0146   -0.0059 C   0  0  0  0  0
    4.2548    5.1799   -0.0202 O   0  0  0  0  0
    4.7312    2.9100   -0.0437 N   0  0  0  0  0
    4.3260    1.5624   -0.1138 C   0  0  0  0  0
    5.1517    0.6460   -0.1772 O   0  0  0  0  0
    6.1631    3.1842   -0.0786 C   0  0  0  0  0
    6.6702    3.3501   -1.5042 C   0  0  0  0  0
    1.3544    4.3976    0.1825 N   0  0  0  0  0
    0.2825    3.5166    0.1229 C   0  0  0  0  0
    0.7208    2.2689    0.0571 N   0  0  0  0  0
   -1.0700    3.9335    0.2316 C   0  0  0  0  0
   -1.5878    4.9552   -0.4702 C   0  0  0  0  0
   -2.9904    5.4198   -0.3786 C   0  0  0  0  0
   -3.5987    6.0939   -1.4591 C   0  0  0  0  0
   -4.9156    6.5579   -1.3342 C   0  0  0  0  0
   -5.6244    6.4059   -0.1389 C   0  0  0  0  0
   -5.0219    5.7605    0.9353 C   0  0  0  0  0
   -3.7153    5.2765    0.8165 C   0  0  0  0  0
   -6.8903    6.9250   -0.1525 O   0  0  0  0  0
   -7.5438    7.0430    1.1059 C   0  0  0  0  0
   -2.8411    6.2429   -2.5965 O   0  0  0  0  0
   -3.3307    7.1324   -3.5929 C   0  0  0  0  0
    1.3294    5.8202    0.4378 C   0  0  0  0  0
    1.9492   -1.6617    1.2402 H   0  0  0  0  0
    1.5712   -0.0410    1.8516 H   0  0  0  0  0
    3.2470   -0.6056    1.8301 H   0  0  0  0  0
    1.5200   -0.1138   -0.6702 H   0  0  0  0  0
    3.1805   -0.6954   -0.6761 H   0  0  0  0  0
    6.7097    2.3704    0.4110 H   0  0  0  0  0
    6.3765    4.0961    0.4909 H   0  0  0  0  0
    6.4943    2.4445   -2.0937 H   0  0  0  0  0
    7.7453    3.5548   -1.5033 H   0  0  0  0  0
    6.1648    4.1801   -2.0087 H   0  0  0  0  0
   -1.6982    3.3149    0.8650 H   0  0  0  0  0
   -0.9735    5.4994   -1.1841 H   0  0  0  0  0
   -5.4227    7.0531   -2.1559 H   0  0  0  0  0
   -5.5372    5.6127    1.8785 H   0  0  0  0  0
   -3.2700    4.7963    1.6845 H   0  0  0  0  0
   -8.4898    7.5684    0.9432 H   0  0  0  0  0
   -6.9487    7.6384    1.8070 H   0  0  0  0  0
   -7.7771    6.0580    1.5227 H   0  0  0  0  0
   -2.5528    7.2402   -4.3549 H   0  0  0  0  0
   -3.5274    8.1270   -3.1782 H   0  0  0  0  0
   -4.2203    6.7224   -4.0811 H   0  0  0  0  0
    0.4288    6.0884    0.9933 H   0  0  0  0  0
    1.3652    6.3410   -0.5219 H   0  0  0  0  0
    2.1886    6.0940    1.0545 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
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 14 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
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 26 27  1  0  0  0
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 28 52  1  0  0  0
M  END

>  <Chemical Name>
(E)-8-(2,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine

>  <PubChem CID>
6448854

>  <Formula>
C20H24N4O4

>  <Molecular Weight>
384.436000

>  <IUPAC Name>
8-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=C(C=C(C=C3)OC)OC)C

>  <Isomeric SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C=C(C=C3)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)12-15(13)28-5/h8-12H,6-7H2,1-5H3/b11-9+

>  <InChI Key>
ATDDLHWKZVKABJ-PKNBQFBNSA-N

