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155271-01-5 | 1H-Purine-2,6-dione, 8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS No: 155271-01-5 Catalog No: AG001NRP MDL No:
Product Description
Catalog Number:
AG001NRP
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS Number:
155271-01-5
Molecular Formula:
C20H24N4O4
Molecular Weight:
384.4290
IUPAC Name:
8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
InChI:
InChI=1S/C20H24N4O4/c1-6-23-18-16(19(25)24(7-2)20(23)26)22(3)15(21-18)12-11-13-9-8-10-14(27-4)17(13)28-5/h8-12H,6-7H2,1-5H3/b12-11+
InChI Key:
HMFNHSWZSIBCBY-VAWYXSNFSA-N
SMILES:
COc1c(cccc1OC)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2CC)CC
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
384.18g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
384.436g/mol
Monoisotopic Mass:
384.18g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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