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137897-90-6 | 4(1H)-Pyrimidinone, 6-[(3,5-dichlorophenyl)thio]-5-ethyl-2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-2-thioxo-
CAS No: 137897-90-6 Catalog No: AG00142A MDL No:
Product Description
Catalog Number:
AG00142A
Chemical Name:
4(1H)-Pyrimidinone, 6-[(3,5-dichlorophenyl)thio]-5-ethyl-2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-2-thioxo-
CAS Number:
137897-90-6
Molecular Formula:
C15H16Cl2N2O3S2
Molecular Weight:
407.3351
IUPAC Name:
6-(3,5-dichlorophenyl)sulfanyl-5-ethyl-1-(2-hydroxyethoxymethyl)-2-sulfanylidenepyrimidin-4-one
InChI:
InChI=1S/C15H16Cl2N2O3S2/c1-2-12-13(21)18-15(23)19(8-22-4-3-20)14(12)24-11-6-9(16)5-10(17)7-11/h5-7,20H,2-4,8H2,1H3,(H,18,21,23)
InChI Key:
VNZBUAWVGRVNPV-UHFFFAOYSA-N
SMILES:
CCc1c(=O)[nH]c(=S)n(c1Sc1cc(Cl)cc(c1)Cl)COCCO
Properties
Complexity:
509
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.998g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
407.324g/mol
Monoisotopic Mass:
405.998g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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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