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123027-54-3 | 2,4(1H,3H)-Pyrimidinedione, 5-chloro-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-
CAS No: 123027-54-3 Catalog No: AG000JYS MDL No:
Product Description
Catalog Number:
AG000JYS
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-chloro-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-
CAS Number:
123027-54-3
Molecular Formula:
C13H13ClN2O4S
Molecular Weight:
328.7713
IUPAC Name:
5-chloro-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C13H13ClN2O4S/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)
InChI Key:
XVLLTVWETVJGPU-UHFFFAOYSA-N
SMILES:
OCCOCn1c(Sc2ccccc2)c(Cl)c(=O)[nH]c1=O
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.028g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
328.767g/mol
Monoisotopic Mass:
328.028g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| A novel lead for specific anti-HIV-1 agents: 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine. | Journal of medicinal chemistry 19891201 |
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