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137897-87-1 | 4(1H)-Pyrimidinone, 2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-5-propyl-2-thioxo-
CAS No: 137897-87-1 Catalog No: AG00142C MDL No:
Product Description
Catalog Number:
AG00142C
Chemical Name:
4(1H)-Pyrimidinone, 2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-5-propyl-2-thioxo-
CAS Number:
137897-87-1
Molecular Formula:
C16H20N2O3S2
Molecular Weight:
352.4716
IUPAC Name:
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-propyl-2-sulfanylidenepyrimidin-4-one
InChI:
InChI=1S/C16H20N2O3S2/c1-2-6-13-14(20)17-16(22)18(11-21-10-9-19)15(13)23-12-7-4-3-5-8-12/h3-5,7-8,19H,2,6,9-11H2,1H3,(H,17,20,22)
InChI Key:
VIRAKHGYHAXNKS-UHFFFAOYSA-N
SMILES:
CCCc1c(=O)[nH]c(=S)n(c1Sc1ccccc1)COCCO
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.092g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
352.467g/mol
Monoisotopic Mass:
352.092g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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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