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68479-27-6 | 3-bromo-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-ol
CAS No: 68479-27-6 Catalog No: AG01EML4 MDL No:
Product Description
Catalog Number:
AG01EML4
Chemical Name:
3-bromo-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-ol
CAS Number:
68479-27-6
Molecular Formula:
C6H5BrN4O
Molecular Weight:
229.0341
IUPAC Name:
3-bromo-1-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
InChI:
InChI=1S/C6H5BrN4O/c1-11-4-3(5(7)10-11)8-2-9-6(4)12/h2H,1H3,(H,8,9,12)
InChI Key:
VPYQEWKOTROUTL-UHFFFAOYSA-N
SMILES:
Cn1nc(c2c1c(O)ncn2)Br
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.965g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.037g/mol
Monoisotopic Mass:
227.965g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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