
 CHEMBL3827598

 73 76  0  0  0  0  0  0  0  0999 V2000
    3.0684   -0.7311    2.6630 C   0  0  0  0  0
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    3.9548    7.8903    1.2025 H   0  0  0  0  0
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    0.2852    7.9535    0.1609 H   0  0  0  0  0
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   -1.2369    2.5096    1.5397 H   0  0  0  0  0
    0.8485    3.7027    1.3439 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3827598

>  <PubChem CID>
127045167

>  <Formula>
C26H38N6O3

>  <Molecular Weight>
482.629000

>  <IUPAC Name>
1,3-dibutyl-9-[4-[2-(dimethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN(C)C

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN(C)C

>  <InChI Std. ID>
InChI=1S/C26H38N6O3/c1-5-7-14-31-23-22(24(33)32(26(31)34)15-8-6-2)30-17-9-16-29(25(30)27-23)20-10-12-21(13-11-20)35-19-18-28(3)4/h10-13H,5-9,14-19H2,1-4H3

>  <InChI Key>
KKTVRWXNIYLETN-UHFFFAOYSA-N

