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155814-33-8 | 1H-Purine-2,6-dione, 3,7-dihydro-8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dimethyl-, (E)- (9CI)
CAS No: 155814-33-8 Catalog No: AG001O92 MDL No:
Product Description
Catalog Number:
AG001O92
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dimethyl-, (E)- (9CI)
CAS Number:
155814-33-8
Molecular Formula:
C18H20N4O3
Molecular Weight:
340.3764
IUPAC Name:
8-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
InChI:
InChI=1S/C18H20N4O3/c1-10-9-13(25-5)11(2)8-12(10)6-7-14-19-15-16(20-14)21(3)18(24)22(4)17(15)23/h6-9H,1-5H3,(H,19,20)/b7-6+
InChI Key:
HAJJYCHOZCRMRG-VOTSOKGWSA-N
SMILES:
COc1cc(C)c(cc1C)/C=C/c1nc2c([nH]1)c(=O)n(c(=O)n2C)C
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
340.154g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.383g/mol
Monoisotopic Mass:
340.154g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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