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160434-48-0 | 1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methyl-, (E)- (9CI)
CAS No: 160434-48-0 Catalog No: AG001RWH MDL No:
Product Description
Catalog Number:
AG001RWH
Chemical Name:
1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methyl-, (E)- (9CI)
CAS Number:
160434-48-0
Molecular Formula:
C19H22N4O4
Molecular Weight:
370.4024
IUPAC Name:
1,3-diethyl-8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
InChI:
InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-13(24)14(11-12)27-4/h7-11,24H,5-6H2,1-4H3/b10-8+
InChI Key:
OHGCYFOMTIEDMR-CSKARUKUSA-N
SMILES:
COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1O
Properties
Complexity:
598
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
370.164g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.409g/mol
Monoisotopic Mass:
370.164g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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