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155272-07-4 | 1H-Purine-2,6-dione, 8-[2-[4-(4-bromobutoxy)phenyl]ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS No: 155272-07-4 Catalog No: AG001NSC MDL No:
Product Description
Catalog Number:
AG001NSC
Chemical Name:
1H-Purine-2,6-dione, 8-[2-[4-(4-bromobutoxy)phenyl]ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS Number:
155272-07-4
Molecular Formula:
C22H27BrN4O3
Molecular Weight:
475.3788
IUPAC Name:
8-[(E)-2-[4-(4-bromobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
InChI:
InChI=1S/C22H27BrN4O3/c1-4-26-20-19(21(28)27(5-2)22(26)29)25(3)18(24-20)13-10-16-8-11-17(12-9-16)30-15-7-6-14-23/h8-13H,4-7,14-15H2,1-3H3/b13-10+
InChI Key:
ZXLWUYGUMUAQQJ-JLHYYAGUSA-N
SMILES:
BrCCCCOc1ccc(cc1)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2CC)CC
Properties
Complexity:
624
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
474.127g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
475.387g/mol
Monoisotopic Mass:
474.127g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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