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125056-87-3 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(2-phenylethynyl)-
CAS No: 125056-87-3 Catalog No: AG000N2I MDL No:
Product Description
Catalog Number:
AG000N2I
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(2-phenylethynyl)-
CAS Number:
125056-87-3
Molecular Formula:
C16H16N2O4
Molecular Weight:
300.3092
IUPAC Name:
1-(2-hydroxyethoxymethyl)-5-methyl-6-(2-phenylethynyl)pyrimidine-2,4-dione
InChI:
InChI=1S/C16H16N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,9-11H2,1H3,(H,17,20,21)
InChI Key:
ILALPBPUIYQOBN-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1C#Cc1ccccc1)C
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.111g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
300.314g/mol
Monoisotopic Mass:
300.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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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