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Home > Fluorides > 125056-75-9
125056-75-9 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-[[3-(trifluoromethyl)phenyl]thio]-
CAS No: 125056-75-9 Catalog No: AG000N2L MDL No:
Product Description
Catalog Number:
AG000N2L
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-[[3-(trifluoromethyl)phenyl]thio]-
CAS Number:
125056-75-9
Molecular Formula:
C15H15F3N2O4S
Molecular Weight:
376.3508
IUPAC Name:
1-(2-hydroxyethoxymethyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C15H15F3N2O4S/c1-9-12(22)19-14(23)20(8-24-6-5-21)13(9)25-11-4-2-3-10(7-11)15(16,17)18/h2-4,7,21H,5-6,8H2,1H3,(H,19,22,23)
InChI Key:
BDSAUJICLBQPCZ-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)C(F)(F)F)C
Properties
Complexity:
553
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.07g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
376.35g/mol
Monoisotopic Mass:
376.07g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine analogues: effect of substitutions at the C-6 phenyl ring and at the C-5 position on anti-HIV-1 activity. | Journal of medicinal chemistry 19920124 |
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