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137897-65-5 | 2,4(1H,3H)-Pyrimidinedione, 6-[(3-ethylphenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS No: 137897-65-5 Catalog No: AG00142Q MDL No:
Product Description
Catalog Number:
AG00142Q
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 6-[(3-ethylphenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS Number:
137897-65-5
Molecular Formula:
C16H20N2O4S
Molecular Weight:
336.4060
IUPAC Name:
6-(3-ethylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C16H20N2O4S/c1-3-12-5-4-6-13(9-12)23-15-11(2)14(20)17-16(21)18(15)10-22-8-7-19/h4-6,9,19H,3,7-8,10H2,1-2H3,(H,17,20,21)
InChI Key:
SFEDJTBLPUXZCL-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)CC)C
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.114g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.406g/mol
Monoisotopic Mass:
336.114g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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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