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155272-05-2 | 1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[(1E)-2-(4-hydroxyphenyl)ethenyl]-7-methyl-
CAS No: 155272-05-2 Catalog No: AG001NSE MDL No:
Product Description
Catalog Number:
AG001NSE
Chemical Name:
1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[(1E)-2-(4-hydroxyphenyl)ethenyl]-7-methyl-
CAS Number:
155272-05-2
Molecular Formula:
C18H20N4O3
Molecular Weight:
340.3764
IUPAC Name:
1,3-diethyl-8-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-methylpurine-2,6-dione
InChI:
InChI=1S/C18H20N4O3/c1-4-21-16-15(17(24)22(5-2)18(21)25)20(3)14(19-16)11-8-12-6-9-13(23)10-7-12/h6-11,23H,4-5H2,1-3H3/b11-8+
InChI Key:
KHQLNJCUEMABBR-DHZHZOJOSA-N
SMILES:
CCn1c(=O)n(CC)c(=O)c2c1nc(n2C)/C=C/c1ccc(cc1)O
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
340.154g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.383g/mol
Monoisotopic Mass:
340.154g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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