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123027-52-1 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-
CAS No: 123027-52-1 Catalog No: AG000JYT MDL No:
Product Description
Catalog Number:
AG000JYT
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-
CAS Number:
123027-52-1
Molecular Formula:
C13H14N2O4S
Molecular Weight:
294.3263
IUPAC Name:
1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-12(8-11(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)
InChI Key:
YTZSZWSGFJFFKD-UHFFFAOYSA-N
SMILES:
OCCOCn1c(Sc2ccccc2)cc(=O)[nH]c1=O
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.067g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
294.325g/mol
Monoisotopic Mass:
294.067g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Potent and selective inhibition of human immunodeficiency virus type 1 (HIV-1) by 5-ethyl-6-phenylthiouracil derivatives through their interaction with the HIV-1 reverse transcriptase. | Proceedings of the National Academy of Sciences of the United States of America 19910315 |
| 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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