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16289-61-5 | 1H-Purine-2,6-dione, 7-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethyl]-3,7-dihydro-1,3-dimethyl-
CAS No: 16289-61-5 Catalog No: AG001TIY MDL No:
Product Description
Catalog Number:
AG001TIY
Chemical Name:
1H-Purine-2,6-dione, 7-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethyl]-3,7-dihydro-1,3-dimethyl-
CAS Number:
16289-61-5
Molecular Formula:
C17H19N5O5
Molecular Weight:
373.3633
IUPAC Name:
7-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
InChI:
InChI=1S/C17H19N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,18,23-24H,5-6,8H2,1-2H3
InChI Key:
MJONUHGXWMUDTE-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(c(c1)O)O)CNCCn1cnc2c1c(=O)n(C)c(=O)n2C
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
373.139g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
373.369g/mol
Monoisotopic Mass:
373.139g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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