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137897-75-7 | 2,4(1H,3H)-Pyrimidinedione, 6-[(3-acetylphenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS No: 137897-75-7 Catalog No: AG00142I MDL No:
Product Description
Catalog Number:
AG00142I
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 6-[(3-acetylphenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS Number:
137897-75-7
Molecular Formula:
C16H18N2O5S
Molecular Weight:
350.3895
IUPAC Name:
6-(3-acetylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C16H18N2O5S/c1-10-14(21)17-16(22)18(9-23-7-6-19)15(10)24-13-5-3-4-12(8-13)11(2)20/h3-5,8,19H,6-7,9H2,1-2H3,(H,17,21,22)
InChI Key:
KMERLRPVDCNMIX-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)C(=O)C)C
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.094g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
350.389g/mol
Monoisotopic Mass:
350.094g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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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