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155272-06-3 | 1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-7-methyl-8-[2-[4-(phenylmethoxy)phenyl]ethenyl]-, (E)- (9CI)
CAS No: 155272-06-3 Catalog No: AG001NSD MDL No:
Product Description
Catalog Number:
AG001NSD
Chemical Name:
1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-7-methyl-8-[2-[4-(phenylmethoxy)phenyl]ethenyl]-, (E)- (9CI)
CAS Number:
155272-06-3
Molecular Formula:
C25H26N4O3
Molecular Weight:
430.4989
IUPAC Name:
1,3-diethyl-7-methyl-8-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]purine-2,6-dione
InChI:
InChI=1S/C25H26N4O3/c1-4-28-23-22(24(30)29(5-2)25(28)31)27(3)21(26-23)16-13-18-11-14-20(15-12-18)32-17-19-9-7-6-8-10-19/h6-16H,4-5,17H2,1-3H3/b16-13+
InChI Key:
UORBOSGJHMUVHM-DTQAZKPQSA-N
SMILES:
CCn1c(=O)n(CC)c(=O)c2c1nc(n2C)/C=C/c1ccc(cc1)OCc1ccccc1
Properties
Complexity:
685
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
430.2g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
430.508g/mol
Monoisotopic Mass:
430.2g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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