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SPHINX PPP-1-0310

CAS No.:
501935-89-3
Catalog Number:
AG01EL7K
Molecular Formula:
C5H3BrN4O2
Molecular Weight:
231.0069
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Product Description
Catalog Number:
AG01EL7K
Chemical Name:
SPHINX PPP-1-0310
CAS Number:
501935-89-3
Molecular Formula:
C5H3BrN4O2
Molecular Weight:
231.0069
MDL Number:
MFCD27995014
IUPAC Name:
3-bromo-2,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
InChI:
InChI=1S/C5H3BrN4O2/c6-2-1-3(10-9-2)7-5(12)8-4(1)11/h(H3,7,8,9,10,11,12)
InChI Key:
XUGWDYCNKQWEJL-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)c2c([nH]1)[nH]nc2Br
NSC Number:
363019
Properties
Complexity:
246  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.944g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
231.009g/mol
Monoisotopic Mass:
229.944g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
86.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1  
Properties