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666816-98-4 | 8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CAS No: 666816-98-4 Catalog No: AG0036ZB MDL No:MFCD22126091
Product Description
Catalog Number:
AG0036ZB
Chemical Name:
8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CAS Number:
666816-98-4
Molecular Formula:
C10H9BrN4O2
Molecular Weight:
297.1081
MDL Number:
MFCD22126091
IUPAC Name:
8-bromo-7-but-2-ynyl-3-methylpurine-2,6-dione
InChI:
InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)
InChI Key:
HFZOBQSHTNNKFY-UHFFFAOYSA-N
SMILES:
CC#CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
EC Number:
613-975-8
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.991g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
297.112g/mol
Monoisotopic Mass:
295.991g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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