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137897-74-6 | Benzoic acid, 3-[[1,2,3,6-tetrahydro-3-[(2-hydroxyethoxy)methyl]-5-methyl-2,6-dioxo-4-pyrimidinyl]thio]-, methyl ester
CAS No: 137897-74-6 Catalog No: AG00142J MDL No:
Product Description
Catalog Number:
AG00142J
Chemical Name:
Benzoic acid, 3-[[1,2,3,6-tetrahydro-3-[(2-hydroxyethoxy)methyl]-5-methyl-2,6-dioxo-4-pyrimidinyl]thio]-, methyl ester
CAS Number:
137897-74-6
Molecular Formula:
C16H18N2O6S
Molecular Weight:
366.3889
IUPAC Name:
methyl 3-[3-(2-hydroxyethoxymethyl)-5-methyl-2,6-dioxopyrimidin-4-yl]sulfanylbenzoate
InChI:
InChI=1S/C16H18N2O6S/c1-10-13(20)17-16(22)18(9-24-7-6-19)14(10)25-12-5-3-4-11(8-12)15(21)23-2/h3-5,8,19H,6-7,9H2,1-2H3,(H,17,20,22)
InChI Key:
CIYFZXLBQJIJHC-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)C(=O)OC)C
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
366.089g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
366.388g/mol
Monoisotopic Mass:
366.089g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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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