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125057-02-5 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-(2-methyl-1-oxopropyl)-6-(phenylthio)-
CAS No: 125057-02-5 Catalog No: AG000N27 MDL No:
Product Description
Catalog Number:
AG000N27
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-(2-methyl-1-oxopropyl)-6-(phenylthio)-
CAS Number:
125057-02-5
Molecular Formula:
C17H20N2O5S
Molecular Weight:
364.4161
IUPAC Name:
1-(2-hydroxyethoxymethyl)-5-(2-methylpropanoyl)-6-phenylsulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C17H20N2O5S/c1-11(2)14(21)13-15(22)18-17(23)19(10-24-9-8-20)16(13)25-12-6-4-3-5-7-12/h3-7,11,20H,8-10H2,1-2H3,(H,18,22,23)
InChI Key:
FSYUXXIGBJFZFX-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1ccccc1)C(=O)C(C)C
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.109g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
364.416g/mol
Monoisotopic Mass:
364.109g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| A new class of HIV-1-specific 6-substituted acyclouridine derivatives: synthesis and anti-HIV-1 activity of 5- or 6-substituted analogues of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT). | Journal of medicinal chemistry 19910101 |
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