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137897-72-4 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-6-[(4-hydroxyphenyl)thio]-5-methyl-
CAS No: 137897-72-4 Catalog No: AG00142L MDL No:
Product Description
Catalog Number:
AG00142L
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-6-[(4-hydroxyphenyl)thio]-5-methyl-
CAS Number:
137897-72-4
Molecular Formula:
C14H16N2O5S
Molecular Weight:
324.3522
IUPAC Name:
1-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)sulfanyl-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C14H16N2O5S/c1-9-12(19)15-14(20)16(8-21-7-6-17)13(9)22-11-4-2-10(18)3-5-11/h2-5,17-18H,6-8H2,1H3,(H,15,19,20)
InChI Key:
HQBQUBRLSLFIAL-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1ccc(cc1)O)C
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.078g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
324.351g/mol
Monoisotopic Mass:
324.078g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^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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