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114834-22-9 | 1H-Purine-2,6-dione, 8-butyl-3,9-dihydro-3-(2-methylpropyl)-
CAS No: 114834-22-9 Catalog No: AG000FBM MDL No:
Product Description
Catalog Number:
AG000FBM
Chemical Name:
1H-Purine-2,6-dione, 8-butyl-3,9-dihydro-3-(2-methylpropyl)-
CAS Number:
114834-22-9
Molecular Formula:
C13H20N4O2
Molecular Weight:
264.3235
IUPAC Name:
8-butyl-3-(2-methylpropyl)-7H-purine-2,6-dione
InChI:
InChI=1S/C13H20N4O2/c1-4-5-6-9-14-10-11(15-9)17(7-8(2)3)13(19)16-12(10)18/h8H,4-7H2,1-3H3,(H,14,15)(H,16,18,19)
InChI Key:
XLLQHKOHZDWYMN-UHFFFAOYSA-N
SMILES:
CCCCc1nc2c([nH]1)n(CC(C)C)c(=O)[nH]c2=O
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.159g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
264.329g/mol
Monoisotopic Mass:
264.159g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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