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119447-35-7 | 2,4(1H,3H)-Pyrimidinedione, 1-hydroxy-5-methyl-
CAS No: 119447-35-7 Catalog No: AG000IS6 MDL No:
Product Description
Catalog Number:
AG000IS6
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-hydroxy-5-methyl-
CAS Number:
119447-35-7
Molecular Formula:
C5H6N2O3
Molecular Weight:
142.1127
IUPAC Name:
1-hydroxy-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C5H6N2O3/c1-3-2-7(10)5(9)6-4(3)8/h2,10H,1H3,(H,6,8,9)
InChI Key:
BJBKGFYROXFNKL-UHFFFAOYSA-N
SMILES:
Cc1cn(O)c(=O)[nH]c1=O
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
142.038g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
142.114g/mol
Monoisotopic Mass:
142.038g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
Literature
| Title | Journal |
|---|---|
| Crystal structure of a complex of DNA with one AT-hook of HMGA1. | PloS one 20120101 |
| Solvent effects on structural and thermochemical properties of p53 tumor-suppressor gene: a molecular modeling approach in drug design. | International journal of nanomedicine 20110101 |
| Hydrogen bonding and structure of uracil-water and thymine-water complexes. | Physical chemistry chemical physics : PCCP 20101114 |
| An ab initio and AIM investigation into the hydration of 2-thioxanthine. | Chemistry Central journal 20100101 |
| Thymine relaxation after UV irradiation: the role of tautomerization and pi-sigma* states. | Physical chemistry chemical physics : PCCP 20090528 |
| Microsolvation effects on the electron capturing ability of thymine: thymine-water clusters. | The Journal of chemical physics 20060528 |
| Valence- and dipole-bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces. | The journal of physical chemistry. A 20060309 |
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