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147700-33-2 | 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-[(1E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-
CAS No: 147700-33-2 Catalog No: AG001F4O MDL No:
Product Description
Catalog Number:
AG001F4O
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-[(1E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-
CAS Number:
147700-33-2
Molecular Formula:
C19H22N4O5
Molecular Weight:
386.4018
IUPAC Name:
1,3,7-trimethyl-8-[2-(2,3,4-trimethoxyphenyl)ethenyl]purine-2,6-dione
InChI:
InChI=1S/C19H22N4O5/c1-21-13(20-17-14(21)18(24)23(3)19(25)22(17)2)10-8-11-7-9-12(26-4)16(28-6)15(11)27-5/h7-10H,1-6H3
InChI Key:
UJGDBYAMGXASBC-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1OC)OC)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2C)C
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.159g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
386.408g/mol
Monoisotopic Mass:
386.159g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
86.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
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