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139243-95-1 | 9H-Purine, 2-bromo-6-(methylthio)-
CAS No: 139243-95-1 Catalog No: AG001AK1 MDL No:
Product Description
Catalog Number:
AG001AK1
Chemical Name:
9H-Purine, 2-bromo-6-(methylthio)-
CAS Number:
139243-95-1
Molecular Formula:
C6H5BrN4S
Molecular Weight:
245.0997
IUPAC Name:
2-bromo-6-methylsulfanyl-7H-purine
InChI:
InChI=1S/C6H5BrN4S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H,8,9,10,11)
InChI Key:
BNWRWPKXRAJBIQ-UHFFFAOYSA-N
SMILES:
CSc1nc(Br)nc2c1nc[nH]2
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.942g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.098g/mol
Monoisotopic Mass:
243.942g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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