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155271-89-9 | 1H-Purine-2,6-dione, 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS No: 155271-89-9 Catalog No: AG001NSN MDL No:
Product Description
Catalog Number:
AG001NSN
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS Number:
155271-89-9
Molecular Formula:
C19H19BrN4O4
Molecular Weight:
447.2826
IUPAC Name:
8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
InChI:
InChI=1S/C19H19BrN4O4/c1-4-23-17-16(18(25)24(5-2)19(23)26)22(3)15(21-17)7-6-11-8-13-14(9-12(11)20)28-10-27-13/h6-9H,4-5,10H2,1-3H3
InChI Key:
WPFKQWXMYQDFCI-UHFFFAOYSA-N
SMILES:
CCn1c(=O)n(CC)c(=O)c2c1nc(n2C)/C=C/c1cc2OCOc2cc1Br
Properties
Complexity:
662
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.059g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
447.289g/mol
Monoisotopic Mass:
446.059g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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