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126401-84-1 | 2,4(1H,3H)-Pyrimidinedione, 6-[(2-nitro-1H-imidazol-1-yl)methyl]-
CAS No: 126401-84-1 Catalog No: AG000SRH MDL No:
Product Description
Catalog Number:
AG000SRH
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 6-[(2-nitro-1H-imidazol-1-yl)methyl]-
CAS Number:
126401-84-1
Molecular Formula:
C8H7N5O4
Molecular Weight:
237.1723
IUPAC Name:
6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C8H7N5O4/c14-6-3-5(10-7(15)11-6)4-12-2-1-9-8(12)13(16)17/h1-3H,4H2,(H2,10,11,14,15)
InChI Key:
FSZYEFJUJVRQAW-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)[nH]c(c1)Cn1ccnc1[N+](=O)[O-]
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.05g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
237.175g/mol
Monoisotopic Mass:
237.05g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
Literature
| Title | Journal |
|---|---|
| Aminoimidazolylmethyluracil analogues as potent inhibitors of thymidine phosphorylase and their bioreductive nitroimidazolyl prodrugs. | Journal of medicinal chemistry 20050127 |
| Potential tumor-selective nitroimidazolylmethyluracil prodrug derivatives: inhibitors of the angiogenic enzyme thymidine phosphorylase. | Journal of medicinal chemistry 20030116 |
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