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155272-00-7 | 1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[(1E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methyl-
CAS No: 155272-00-7 Catalog No: AG001NSH MDL No:
Product Description
Catalog Number:
AG001NSH
Chemical Name:
1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[(1E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methyl-
CAS Number:
155272-00-7
Molecular Formula:
C20H22N4O5
Molecular Weight:
398.4125
IUPAC Name:
1,3-diethyl-8-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione
InChI:
InChI=1S/C20H22N4O5/c1-5-23-18-16(19(25)24(6-2)20(23)26)22(3)15(21-18)8-7-12-9-13(27-4)17-14(10-12)28-11-29-17/h7-10H,5-6,11H2,1-4H3
InChI Key:
SIWPOSYYZOQAMH-UHFFFAOYSA-N
SMILES:
COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)cc2c1OCO2
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.159g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.419g/mol
Monoisotopic Mass:
398.159g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
86.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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