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151539-30-9 | 1H-Purine-2,6-dione, 8-[2-(3,4-dimethylphenyl)ethenyl]-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)- (9CI)
CAS No: 151539-30-9 Catalog No: AG001NE7 MDL No:
Product Description
Catalog Number:
AG001NE7
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(3,4-dimethylphenyl)ethenyl]-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)- (9CI)
CAS Number:
151539-30-9
Molecular Formula:
C22H28N4O2
Molecular Weight:
380.4833
IUPAC Name:
8-[2-(3,4-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
InChI:
InChI=1S/C22H28N4O2/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(5)18(23-20)11-10-17-9-8-15(3)16(4)14-17/h8-11,14H,6-7,12-13H2,1-5H3
InChI Key:
KMTYQFILBBQBBB-UHFFFAOYSA-N
SMILES:
CCCn1c(=O)n(CCC)c(=O)c2c1nc(n2C)/C=C/c1ccc(c(c1)C)C
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
380.221g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
380.492g/mol
Monoisotopic Mass:
380.221g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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