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125056-68-0

125056-68-0 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-[(4-nitrophenyl)thio]-

CAS No: 125056-68-0 Catalog No: AG000N1I MDL No:

Product Description

Catalog Number:
AG000N1I
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-[(4-nitrophenyl)thio]-
CAS Number:
125056-68-0
Molecular Formula:
C14H15N3O6S
Molecular Weight:
353.3504
IUPAC Name:
1-(2-hydroxyethoxymethyl)-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C14H15N3O6S/c1-9-12(19)15-14(20)16(8-23-7-6-18)13(9)24-11-4-2-10(3-5-11)17(21)22/h2-5,18H,6-8H2,1H3,(H,15,19,20)
InChI Key:
DMIJQUAVCBQQQV-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1ccc(cc1)[N+](=O)[O-])C

Properties

Complexity:
539  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.068g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
353.349g/mol
Monoisotopic Mass:
353.068g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  

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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