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151539-46-7 | 1H-Purine-2,6-dione, 8-[2-(3,4-dihydroxyphenyl)ethenyl]-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)- (9CI)
CAS No: 151539-46-7 Catalog No: AG001NDZ MDL No:
Product Description
Catalog Number:
AG001NDZ
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(3,4-dihydroxyphenyl)ethenyl]-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)- (9CI)
CAS Number:
151539-46-7
Molecular Formula:
C20H24N4O4
Molecular Weight:
384.4290
IUPAC Name:
8-[2-(3,4-dihydroxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
InChI:
InChI=1S/C20H24N4O4/c1-4-10-23-18-17(19(27)24(11-5-2)20(23)28)22(3)16(21-18)9-7-13-6-8-14(25)15(26)12-13/h6-9,12,25-26H,4-5,10-11H2,1-3H3
InChI Key:
BKNSCOIMILYNDF-UHFFFAOYSA-N
SMILES:
CCCn1c(=O)n(CCC)c(=O)c2c1nc(n2C)/C=C/c1ccc(c(c1)O)O
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
384.18g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
384.436g/mol
Monoisotopic Mass:
384.18g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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