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10226-54-7 | 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(5-oxohexyl)-
CAS No: 10226-54-7 Catalog No: AG00072F MDL No:MFCD00867151
Product Description
Catalog Number:
AG00072F
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(5-oxohexyl)-
CAS Number:
10226-54-7
Molecular Formula:
C13H18N4O3
Molecular Weight:
278.3070
MDL Number:
MFCD00867151
IUPAC Name:
1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione
InChI:
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3
InChI Key:
XBEDAMVJWVPVDS-UHFFFAOYSA-N
SMILES:
CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C
EC Number:
233-547-0
UNII:
NA91GV8GDJ
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.138g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.312g/mol
Monoisotopic Mass:
278.138g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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