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125056-59-9 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-[(4-methylphenyl)thio]-
CAS No: 125056-59-9 Catalog No: AG000N1Q MDL No:
Product Description
Catalog Number:
AG000N1Q
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-[(4-methylphenyl)thio]-
CAS Number:
125056-59-9
Molecular Formula:
C15H18N2O4S
Molecular Weight:
322.3794
IUPAC Name:
1-(2-hydroxyethoxymethyl)-5-methyl-6-(4-methylphenyl)sulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C15H18N2O4S/c1-10-3-5-12(6-4-10)22-14-11(2)13(19)16-15(20)17(14)9-21-8-7-18/h3-6,18H,7-9H2,1-2H3,(H,16,19,20)
InChI Key:
OMBAAFSEFCJXOO-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1ccc(cc1)C)C
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.099g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
322.379g/mol
Monoisotopic Mass:
322.099g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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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