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132774-41-5 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-chloroethoxy)methyl]-5-methyl-6-(phenylthio)-
CAS No: 132774-41-5 Catalog No: AG001153 MDL No:
Product Description
Catalog Number:
AG001153
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-chloroethoxy)methyl]-5-methyl-6-(phenylthio)-
CAS Number:
132774-41-5
Molecular Formula:
C14H15ClN2O3S
Molecular Weight:
326.7985
IUPAC Name:
1-(2-chloroethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C14H15ClN2O3S/c1-10-12(18)16-14(19)17(9-20-8-7-15)13(10)21-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18,19)
InChI Key:
HITMYBFSWYFIHA-UHFFFAOYSA-N
SMILES:
ClCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.049g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
326.795g/mol
Monoisotopic Mass:
326.049g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Specific anti-HIV-1 'acyclonucleosides' which cannot be phosphorylated: synthesis of some deoxy analogues of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine. | Journal of medicinal chemistry 19910401 |
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