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Home > Fluorides > 125056-65-7
125056-65-7 | 2,4(1H,3H)-Pyrimidinedione, 6-[(4-fluorophenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS No: 125056-65-7 Catalog No: AG000N1L MDL No:
Product Description
Catalog Number:
AG000N1L
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 6-[(4-fluorophenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS Number:
125056-65-7
Molecular Formula:
C14H15FN2O4S
Molecular Weight:
326.3433
IUPAC Name:
6-(4-fluorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C14H15FN2O4S/c1-9-12(19)16-14(20)17(8-21-7-6-18)13(9)22-11-4-2-10(15)3-5-11/h2-5,18H,6-8H2,1H3,(H,16,19,20)
InChI Key:
QRXISDLQGURSFL-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1ccc(cc1)F)C
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.074g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
326.342g/mol
Monoisotopic Mass:
326.074g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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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