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101072-01-9 | 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-oxopropyl)-
CAS No: 101072-01-9 Catalog No: AG0003N3 MDL No:
Product Description
Catalog Number:
AG0003N3
Chemical Name:
1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-oxopropyl)-
CAS Number:
101072-01-9
Molecular Formula:
C9H9BrN4O3
Molecular Weight:
301.0968
IUPAC Name:
8-bromo-3-methyl-7-(2-oxopropyl)purine-2,6-dione
InChI:
InChI=1S/C9H9BrN4O3/c1-4(15)3-14-5-6(11-8(14)10)13(2)9(17)12-7(5)16/h3H2,1-2H3,(H,12,16,17)
InChI Key:
KWVAIJKGSCETHM-UHFFFAOYSA-N
SMILES:
CC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.986g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.1g/mol
Monoisotopic Mass:
299.986g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
84.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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