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125056-76-0 | 2,4(1H,3H)-Pyrimidinedione, 6-[(3,5-dichlorophenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS No: 125056-76-0 Catalog No: AG000N2K MDL No:
Product Description
Catalog Number:
AG000N2K
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 6-[(3,5-dichlorophenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS Number:
125056-76-0
Molecular Formula:
C14H14Cl2N2O4S
Molecular Weight:
377.2430
IUPAC Name:
6-(3,5-dichlorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C14H14Cl2N2O4S/c1-8-12(20)17-14(21)18(7-22-3-2-19)13(8)23-11-5-9(15)4-10(16)6-11/h4-6,19H,2-3,7H2,1H3,(H,17,20,21)
InChI Key:
JIUORDFAVCUCGX-UHFFFAOYSA-N
SMILES:
OCCOCn1c(Sc2cc(Cl)cc(c2)Cl)c(C)c(=O)[nH]c1=O
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.005g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
377.236g/mol
Monoisotopic Mass:
376.005g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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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