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155271-11-7 | 1H-Purine-2,6-dione, 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS No: 155271-11-7 Catalog No: AG001NRK MDL No:
Product Description
Catalog Number:
AG001NRK
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS Number:
155271-11-7
Molecular Formula:
C21H26N4O4
Molecular Weight:
398.4555
IUPAC Name:
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
InChI:
InChI=1S/C21H26N4O4/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(4)16(22-19)12-10-14-9-11-15(28-5)13(3)18(14)29-6/h9-12H,7-8H2,1-6H3/b12-10+
InChI Key:
JZBGORFEKBLOPF-ZRDIBKRKSA-N
SMILES:
COc1c(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc(c1C)OC
Properties
Complexity:
642
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
398.195g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.463g/mol
Monoisotopic Mass:
398.195g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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