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137897-77-9 | Benzoic acid, 3-[[1,2,3,6-tetrahydro-3-[(2-hydroxyethoxy)methyl]-5-methyl-2,6-dioxo-4-pyrimidinyl]thio]-
CAS No: 137897-77-9 Catalog No: AG00142H MDL No:
Product Description
Catalog Number:
AG00142H
Chemical Name:
Benzoic acid, 3-[[1,2,3,6-tetrahydro-3-[(2-hydroxyethoxy)methyl]-5-methyl-2,6-dioxo-4-pyrimidinyl]thio]-
CAS Number:
137897-77-9
Molecular Formula:
C15H16N2O6S
Molecular Weight:
352.3623
IUPAC Name:
3-[3-(2-hydroxyethoxymethyl)-5-methyl-2,6-dioxopyrimidin-4-yl]sulfanylbenzoic acid
InChI:
InChI=1S/C15H16N2O6S/c1-9-12(19)16-15(22)17(8-23-6-5-18)13(9)24-11-4-2-3-10(7-11)14(20)21/h2-4,7,18H,5-6,8H2,1H3,(H,20,21)(H,16,19,22)
InChI Key:
TTZDFDVLDMJITC-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)C(=O)O)C
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.073g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
352.361g/mol
Monoisotopic Mass:
352.073g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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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