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137897-82-6 | 5-Pyrimidinecarboxamide, 1,2,3,4-tetrahydro-1-[(2-hydroxyethoxy)methyl]-2,4-dioxo-N-phenyl-6-(phenylthio)-
CAS No: 137897-82-6 Catalog No: AG00142E MDL No:
Product Description
Catalog Number:
AG00142E
Chemical Name:
5-Pyrimidinecarboxamide, 1,2,3,4-tetrahydro-1-[(2-hydroxyethoxy)methyl]-2,4-dioxo-N-phenyl-6-(phenylthio)-
CAS Number:
137897-82-6
Molecular Formula:
C20H19N3O5S
Molecular Weight:
413.4470
IUPAC Name:
1-(2-hydroxyethoxymethyl)-2,4-dioxo-N-phenyl-6-phenylsulfanylpyrimidine-5-carboxamide
InChI:
InChI=1S/C20H19N3O5S/c24-11-12-28-13-23-19(29-15-9-5-2-6-10-15)16(18(26)22-20(23)27)17(25)21-14-7-3-1-4-8-14/h1-10,24H,11-13H2,(H,21,25)(H,22,26,27)
InChI Key:
YESXMHGMVFNFPR-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1ccccc1)C(=O)Nc1ccccc1
Properties
Complexity:
642
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.105g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
413.448g/mol
Monoisotopic Mass:
413.105g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine analogues: effect of substitutions at the C-6 phenyl ring and at the C-5 position on anti-HIV-1 activity. | Journal of medicinal chemistry 19920124 |
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