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125056-61-3 | 2,4(1H,3H)-Pyrimidinedione, 6-[(3-chlorophenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS No: 125056-61-3 Catalog No: AG000N1O MDL No:
Product Description
Catalog Number:
AG000N1O
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 6-[(3-chlorophenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS Number:
125056-61-3
Molecular Formula:
C14H15ClN2O4S
Molecular Weight:
342.7979
IUPAC Name:
6-(3-chlorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C14H15ClN2O4S/c1-9-12(19)16-14(20)17(8-21-6-5-18)13(9)22-11-4-2-3-10(15)7-11/h2-4,7,18H,5-6,8H2,1H3,(H,16,19,20)
InChI Key:
XAZQEUGIDTXFHD-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)Cl)C
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.044g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
342.794g/mol
Monoisotopic Mass:
342.044g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Diverse combinatorial design, synthesis and in vitro evaluation of new HEPT analogues as potential non-nucleoside HIV-1 reverse transcription inhibitors. | European journal of medicinal chemistry 20120801 |
| 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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