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137897-91-7 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-(1-methylethyl)-6-(phenylthio)-
CAS No: 137897-91-7 Catalog No: AG001429 MDL No:
Product Description
Catalog Number:
AG001429
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-(1-methylethyl)-6-(phenylthio)-
CAS Number:
137897-91-7
Molecular Formula:
C16H20N2O4S
Molecular Weight:
336.4060
IUPAC Name:
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
InChI:
InChI=1S/C16H20N2O4S/c1-11(2)13-14(20)17-16(21)18(10-22-9-8-19)15(13)23-12-6-4-3-5-7-12/h3-7,11,19H,8-10H2,1-2H3,(H,17,20,21)
InChI Key:
SKRGZCVXYHATRB-UHFFFAOYSA-N
SMILES:
OCCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Properties
Complexity:
473
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 |
|---|---|
| Differential activities of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives against different human immunodeficiency virus type 1 mutant strains. | Antimicrobial agents and chemotherapy 19950401 |
| 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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