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137897-67-7 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-6-[[3-(hydroxymethyl)phenyl]thio]-5-methyl-
CAS No: 137897-67-7 Catalog No: AG00142P MDL No:
Product Description
Catalog Number:
AG00142P
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-6-[[3-(hydroxymethyl)phenyl]thio]-5-methyl-
CAS Number:
137897-67-7
Molecular Formula:
C15H18N2O5S
Molecular Weight:
338.3788
IUPAC Name:
1-(2-hydroxyethoxymethyl)-6-[3-(hydroxymethyl)phenyl]sulfanyl-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C15H18N2O5S/c1-10-13(20)16-15(21)17(9-22-6-5-18)14(10)23-12-4-2-3-11(7-12)8-19/h2-4,7,18-19H,5-6,8-9H2,1H3,(H,16,20,21)
InChI Key:
RFCNPZGJZVOHMW-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)CO)C
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.094g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
338.378g/mol
Monoisotopic Mass:
338.094g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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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