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155814-34-9 | 1H-Purine-2,6-dione, 3,7-dihydro-8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3,7-trimethyl-, (E)- (9CI)
CAS No: 155814-34-9 Catalog No: AG001O91 MDL No:
Product Description
Catalog Number:
AG001O91
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3,7-trimethyl-, (E)- (9CI)
CAS Number:
155814-34-9
Molecular Formula:
C19H22N4O3
Molecular Weight:
354.4030
IUPAC Name:
8-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
InChI:
InChI=1S/C19H22N4O3/c1-11-10-14(26-6)12(2)9-13(11)7-8-15-20-17-16(21(15)3)18(24)23(5)19(25)22(17)4/h7-10H,1-6H3/b8-7+
InChI Key:
HYJNXAOWTWJLMD-BQYQJAHWSA-N
SMILES:
COc1cc(C)c(cc1C)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2C)C
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
354.169g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
354.41g/mol
Monoisotopic Mass:
354.169g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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