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155272-10-9 | Acetic acid, [4-[2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl]phenoxy]-, ethyl ester, (E)- (9CI)
CAS No: 155272-10-9 Catalog No: AG001NS9 MDL No:
Product Description
Catalog Number:
AG001NS9
Chemical Name:
Acetic acid, [4-[2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl]phenoxy]-, ethyl ester, (E)- (9CI)
CAS Number:
155272-10-9
Molecular Formula:
C22H26N4O5
Molecular Weight:
426.4656
IUPAC Name:
ethyl 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
InChI:
InChI=1S/C22H26N4O5/c1-5-25-20-19(21(28)26(6-2)22(25)29)24(4)17(23-20)13-10-15-8-11-16(12-9-15)31-14-18(27)30-7-3/h8-13H,5-7,14H2,1-4H3
InChI Key:
OZUNVAJJGHFTJB-UHFFFAOYSA-N
SMILES:
CCOC(=O)COc1ccc(cc1)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2CC)CC
Properties
Complexity:
691
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.19g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
426.473g/mol
Monoisotopic Mass:
426.19g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
94A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.9
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