
 CHEMBL3827187

 79 82  0  0  0  0  0  0  0  0999 V2000
    3.0240   -0.7104    2.6063 C   0  0  0  0  0
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   -4.9155    3.7860    2.7188 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3827187

>  <PubChem CID>
127045168

>  <Formula>
C28H42N6O3

>  <Molecular Weight>
510.683000

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

>  <XlogP>
4.9

>  <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(CC)CC

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

>  <InChI Std. ID>
InChI=1S/C28H42N6O3/c1-5-9-16-33-25-24(26(35)34(28(33)36)17-10-6-2)32-19-11-18-31(27(32)29-25)22-12-14-23(15-13-22)37-21-20-30(7-3)8-4/h12-15H,5-11,16-21H2,1-4H3

>  <InChI Key>
JSUVPCPAVPGBBK-UHFFFAOYSA-N

