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155271-19-5 | 1H-Purine-2,6-dione, 8-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-
CAS No: 155271-19-5 Catalog No: AG001NRG MDL No:
Product Description
Catalog Number:
AG001NRG
Chemical Name:
1H-Purine-2,6-dione, 8-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-
CAS Number:
155271-19-5
Molecular Formula:
C17H16N4O4
Molecular Weight:
340.3333
IUPAC Name:
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
InChI:
InChI=1S/C17H16N4O4/c1-19-13(7-5-10-4-6-11-12(8-10)25-9-24-11)18-15-14(19)16(22)21(3)17(23)20(15)2/h4-8H,9H2,1-3H3/b7-5+
InChI Key:
NUCVQYMURUVBNY-FNORWQNLSA-N
SMILES:
Cn1c(/C=C/c2ccc3c(c2)OCO3)nc2c1c(=O)n(c(=O)n2C)C
Properties
Complexity:
597
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
340.117g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.339g/mol
Monoisotopic Mass:
340.117g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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