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147700-16-1 | 1H-Purine-2,6-dione, 8-[2-(2,3-dimethoxyphenyl)ethenyl]-3,7-dihydro-1,3-dimethyl-, (E)- (9CI)
CAS No: 147700-16-1 Catalog No: AG001F4R MDL No:
Product Description
Catalog Number:
AG001F4R
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(2,3-dimethoxyphenyl)ethenyl]-3,7-dihydro-1,3-dimethyl-, (E)- (9CI)
CAS Number:
147700-16-1
Molecular Formula:
C17H18N4O4
Molecular Weight:
342.3492
IUPAC Name:
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
InChI:
InChI=1S/C17H18N4O4/c1-20-15-13(16(22)21(2)17(20)23)18-12(19-15)9-8-10-6-5-7-11(24-3)14(10)25-4/h5-9H,1-4H3,(H,18,19)
InChI Key:
FISHUKYNBKDWJR-UHFFFAOYSA-N
SMILES:
COc1c(cccc1OC)/C=C/c1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.133g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
342.355g/mol
Monoisotopic Mass:
342.133g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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