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147700-17-2 | 1H-Purine-2,6-dione, 8-[2-(2,3-dimethoxyphenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-, (E)- (9CI)
CAS No: 147700-17-2 Catalog No: AG001F4Q MDL No:
Product Description
Catalog Number:
AG001F4Q
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(2,3-dimethoxyphenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-, (E)- (9CI)
CAS Number:
147700-17-2
Molecular Formula:
C18H20N4O4
Molecular Weight:
356.3758
IUPAC Name:
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
InChI:
InChI=1S/C18H20N4O4/c1-20-13(10-9-11-7-6-8-12(25-4)15(11)26-5)19-16-14(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3
InChI Key:
YJBONLRJFJJWMY-UHFFFAOYSA-N
SMILES:
COc1c(cccc1OC)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2C)C
Properties
Complexity:
584
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.148g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
356.382g/mol
Monoisotopic Mass:
356.148g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
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