
 KF-17837

 58 60  0  0  0  0  0  0  0  0999 V2000
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    7.3908    6.2166    2.4020 C   0  0  0  0  0
    8.2539    7.1660    1.8345 C   0  0  0  0  0
    8.6649    8.2901    2.5584 C   0  0  0  0  0
    8.1850    8.4798    3.8667 C   0  0  0  0  0
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    4.8875    1.0825    1.8506 H   0  0  0  0  0
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    8.6040    7.0037    0.8210 H   0  0  0  0  0
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    6.1754    5.7426    4.1268 H   0  0  0  0  0
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M  END

>  <Chemical Name>
KF-17837

>  <PubChem CID>
6448585

>  <Formula>
C22H28N4O4

>  <Molecular Weight>
412.490000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)OC)C

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+

>  <InChI Key>
UQGGPCQNHJCOPS-PKNBQFBNSA-N

