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137897-86-0 | 4(1H)-Pyrimidinone, 5-ethyl-2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-2-thioxo-
CAS No: 137897-86-0 Catalog No: AG00142D MDL No:
Product Description
Catalog Number:
AG00142D
Chemical Name:
4(1H)-Pyrimidinone, 5-ethyl-2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-2-thioxo-
CAS Number:
137897-86-0
Molecular Formula:
C15H18N2O3S2
Molecular Weight:
338.4450
IUPAC Name:
5-ethyl-1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
InChI:
InChI=1S/C15H18N2O3S2/c1-2-12-13(19)16-15(21)17(10-20-9-8-18)14(12)22-11-6-4-3-5-7-11/h3-7,18H,2,8-10H2,1H3,(H,16,19,21)
InChI Key:
RWJRIHCLPVTQCF-UHFFFAOYSA-N
SMILES:
CCc1c(=O)[nH]c(=S)n(c1Sc1ccccc1)COCCO
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.076g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
338.44g/mol
Monoisotopic Mass:
338.076g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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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