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125057-06-9 | 4(1H)-Pyrimidinone, 2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-2-thioxo-
CAS No: 125057-06-9 Catalog No: AG000N26 MDL No:
Product Description
Catalog Number:
AG000N26
Chemical Name:
4(1H)-Pyrimidinone, 2,3-dihydro-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-2-thioxo-
CAS Number:
125057-06-9
Molecular Formula:
C13H14N2O3S2
Molecular Weight:
310.3919
IUPAC Name:
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
InChI:
InChI=1S/C13H14N2O3S2/c16-6-7-18-9-15-12(8-11(17)14-13(15)19)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,19)
InChI Key:
JKGGSNAHULFEHC-UHFFFAOYSA-N
SMILES:
OCCOCn1c(Sc2ccccc2)cc(=O)[nH]c1=S
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.045g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
310.386g/mol
Monoisotopic Mass:
310.045g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Synthesis and anti-HIV activity of 2-, 3-, and 4-substituted analogues of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT). | Journal of medicinal chemistry 19910401 |
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