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137897-73-5 | 4(1H)-Pyrimidinone, 6-[(3,5-dimethylphenyl)thio]-2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-5-methyl-2-thioxo-
CAS No: 137897-73-5 Catalog No: AG00142K MDL No:
Product Description
Catalog Number:
AG00142K
Chemical Name:
4(1H)-Pyrimidinone, 6-[(3,5-dimethylphenyl)thio]-2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-5-methyl-2-thioxo-
CAS Number:
137897-73-5
Molecular Formula:
C16H20N2O3S2
Molecular Weight:
352.4716
IUPAC Name:
6-(3,5-dimethylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methyl-2-sulfanylidenepyrimidin-4-one
InChI:
InChI=1S/C16H20N2O3S2/c1-10-6-11(2)8-13(7-10)23-15-12(3)14(20)17-16(22)18(15)9-21-5-4-19/h6-8,19H,4-5,9H2,1-3H3,(H,17,20,22)
InChI Key:
ONCRUJZZJRECMH-UHFFFAOYSA-N
SMILES:
OCCOCn1c(Sc2cc(C)cc(c2)C)c(C)c(=O)[nH]c1=S
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.092g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
352.467g/mol
Monoisotopic Mass:
352.092g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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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