
 CHEMBL3827331

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.2217   -0.6416    3.0495 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3827331

>  <PubChem CID>
127043828

>  <Formula>
C30H46N6O3

>  <Molecular Weight>
538.737000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)CCC4=CC=C(C=C4)OCCN(CC)CC

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)CCC4=CC=C(C=C4)OCCN(CC)CC

>  <InChI Std. ID>
InChI=1S/C30H46N6O3/c1-5-9-18-35-27-26(28(37)36(30(35)38)19-10-6-2)34-20-11-17-33(29(34)31-27)21-16-24-12-14-25(15-13-24)39-23-22-32(7-3)8-4/h12-15H,5-11,16-23H2,1-4H3

>  <InChI Key>
PCGDFXCJWKWRNP-UHFFFAOYSA-N

