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155271-17-3 | 1H-Purine-2,6-dione, 3,7-dihydro-8-[(1E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3,7-trimethyl-
CAS No: 155271-17-3 Catalog No: AG001NRI MDL No:
Product Description
Catalog Number:
AG001NRI
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-8-[(1E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3,7-trimethyl-
CAS Number:
155271-17-3
Molecular Formula:
C19H22N4O3
Molecular Weight:
354.4030
IUPAC Name:
8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
InChI:
InChI=1S/C19H22N4O3/c1-11-12(2)14(26-6)9-7-13(11)8-10-15-20-17-16(21(15)3)18(24)23(5)19(25)22(17)4/h7-10H,1-6H3/b10-8+
InChI Key:
SDHWMROLJYZHCX-CSKARUKUSA-N
SMILES:
COc1ccc(c(c1C)C)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2C)C
UNII:
7592W885MQ
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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