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151539-37-6 | 1H-Purine-2,6-dione, 3,7-dihydro-8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-, (E)- (9CI)
CAS No: 151539-37-6 Catalog No: AG001NE6 MDL No:
Product Description
Catalog Number:
AG001NE6
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-, (E)- (9CI)
CAS Number:
151539-37-6
Molecular Formula:
C22H28N4O3
Molecular Weight:
396.4827
IUPAC Name:
8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
InChI:
InChI=1S/C22H28N4O3/c1-6-10-25-20-19(21(27)26(11-7-2)22(25)28)23-18(24-20)9-8-16-12-15(4)17(29-5)13-14(16)3/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24)
InChI Key:
NQVKNUOSPJBNIG-UHFFFAOYSA-N
SMILES:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)/C=C/c1cc(C)c(cc1C)OC
Properties
Complexity:
625
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.216g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
396.491g/mol
Monoisotopic Mass:
396.216g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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