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151539-44-5 | 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-8-[2-(4-propoxyphenyl)ethenyl]-1,3-dipropyl-, (E)- (9CI)
CAS No: 151539-44-5 Catalog No: AG001NE1 MDL No:
Product Description
Catalog Number:
AG001NE1
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-8-[2-(4-propoxyphenyl)ethenyl]-1,3-dipropyl-, (E)- (9CI)
CAS Number:
151539-44-5
Molecular Formula:
C23H30N4O3
Molecular Weight:
410.5093
IUPAC Name:
7-methyl-8-[2-(4-propoxyphenyl)ethenyl]-1,3-dipropylpurine-2,6-dione
InChI:
InChI=1S/C23H30N4O3/c1-5-14-26-21-20(22(28)27(15-6-2)23(26)29)25(4)19(24-21)13-10-17-8-11-18(12-9-17)30-16-7-3/h8-13H,5-7,14-16H2,1-4H3
InChI Key:
JTWPSKSASMNZAW-UHFFFAOYSA-N
SMILES:
CCCOc1ccc(cc1)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2CCC)CCC
Properties
Complexity:
618
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.232g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.518g/mol
Monoisotopic Mass:
410.232g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.5
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