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137897-69-9 | 2,4(1H,3H)-Pyrimidinedione, 6-[(3-bromophenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS No: 137897-69-9 Catalog No: AG00142O MDL No:
Product Description
Catalog Number:
AG00142O
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 6-[(3-bromophenyl)thio]-1-[(2-hydroxyethoxy)methyl]-5-methyl-
CAS Number:
137897-69-9
Molecular Formula:
C14H15BrN2O4S
Molecular Weight:
387.2489
IUPAC Name:
6-(3-bromophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C14H15BrN2O4S/c1-9-12(19)16-14(20)17(8-21-6-5-18)13(9)22-11-4-2-3-10(15)7-11/h2-4,7,18H,5-6,8H2,1H3,(H,16,19,20)
InChI Key:
FAQXXPPCZGCMKU-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)Br)C
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.994g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
387.248g/mol
Monoisotopic Mass:
385.994g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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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