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155271-85-5 | 1H-Purine-2,6-dione, 8-[2-(3-bromophenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS No: 155271-85-5 Catalog No: AG001NSO MDL No:
Product Description
Catalog Number:
AG001NSO
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(3-bromophenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS Number:
155271-85-5
Molecular Formula:
C18H19BrN4O2
Molecular Weight:
403.2731
IUPAC Name:
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
InChI:
InChI=1S/C18H19BrN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)21(3)14(20-16)10-9-12-7-6-8-13(19)11-12/h6-11H,4-5H2,1-3H3/b10-9+
InChI Key:
JJUJLNZUNIJSHZ-MDZDMXLPSA-N
SMILES:
CCn1c(=O)n(CC)c(=O)c2c1nc(n2C)/C=C/c1cccc(c1)Br
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
402.069g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
403.28g/mol
Monoisotopic Mass:
402.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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