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125056-92-0 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-iodo-6-(phenylthio)-
CAS No: 125056-92-0 Catalog No: AG000N2F MDL No:
Product Description
Catalog Number:
AG000N2F
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-iodo-6-(phenylthio)-
CAS Number:
125056-92-0
Molecular Formula:
C13H13IN2O4S
Molecular Weight:
420.2228
IUPAC Name:
1-(2-hydroxyethoxymethyl)-5-iodo-6-phenylsulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C13H13IN2O4S/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)
InChI Key:
IKCLKZNOCBPNBB-UHFFFAOYSA-N
SMILES:
OCCOCn1c(Sc2ccccc2)c(I)c(=O)[nH]c1=O
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.964g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
420.221g/mol
Monoisotopic Mass:
419.964g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| 3-iodo-4-phenoxypyridinones (IOPY's), a new family of highly potent non-nucleoside inhibitors of HIV-1 reverse transcriptase. | Bioorganic & medicinal chemistry letters 20031215 |
| 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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