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125056-69-1 | Benzonitrile, 4-[[1,2,3,6-tetrahydro-3-[(2-hydroxyethoxy)methyl]-5-methyl-2,6-dioxo-4-pyrimidinyl]thio]-
CAS No: 125056-69-1 Catalog No: AG000N1H MDL No:
Product Description
Catalog Number:
AG000N1H
Chemical Name:
Benzonitrile, 4-[[1,2,3,6-tetrahydro-3-[(2-hydroxyethoxy)methyl]-5-methyl-2,6-dioxo-4-pyrimidinyl]thio]-
CAS Number:
125056-69-1
Molecular Formula:
C15H15N3O4S
Molecular Weight:
333.3623
IUPAC Name:
4-[3-(2-hydroxyethoxymethyl)-5-methyl-2,6-dioxopyrimidin-4-yl]sulfanylbenzonitrile
InChI:
InChI=1S/C15H15N3O4S/c1-10-13(20)17-15(21)18(9-22-7-6-19)14(10)23-12-4-2-11(8-16)3-5-12/h2-5,19H,6-7,9H2,1H3,(H,17,20,21)
InChI Key:
YCFRNZGEEGRPEH-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1ccc(cc1)C#N)C
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.078g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
333.362g/mol
Monoisotopic Mass:
333.078g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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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