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12634-48-9 | 2,4(1H,3H)-Pyrimidinedione, 5-methyl-, hydroperoxide (9CI)
CAS No: 12634-48-9 Catalog No: AG000SOU MDL No:
Product Description
Catalog Number:
AG000SOU
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-methyl-, hydroperoxide (9CI)
CAS Number:
12634-48-9
Molecular Formula:
C5H7N2O4-
Molecular Weight:
159.1201
IUPAC Name:
3-hydroperoxy-5-methyl-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C5H6N2O4/c1-3-2-6-5(9)7(11-10)4(3)8/h2,10H,1H3,(H,6,9)
InChI Key:
QMBMXQUMVMFUOL-UHFFFAOYSA-N
SMILES:
Cc1c[nH]c(=O)[nH]c1=O.[O-]O
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.033g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
158.113g/mol
Monoisotopic Mass:
158.033g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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