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125057-11-6 | 2,4(1H,3H)-Pyrimidinedione, 5-(2,2-diphenylethenyl)-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-
CAS No: 125057-11-6 Catalog No: AG000N24 MDL No:
Product Description
Catalog Number:
AG000N24
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-(2,2-diphenylethenyl)-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-
CAS Number:
125057-11-6
Molecular Formula:
C27H24N2O4S
Molecular Weight:
472.5555
IUPAC Name:
5-(2,2-diphenylethenyl)-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
InChI:
InChI=1S/C27H24N2O4S/c30-16-17-33-19-29-26(34-22-14-8-3-9-15-22)24(25(31)28-27(29)32)18-23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,18,30H,16-17,19H2,(H,28,31,32)
InChI Key:
DQSHFUSLHMDFLW-UHFFFAOYSA-N
SMILES:
OCCOCn1c(=O)[nH]c(=O)c(c1Sc1ccccc1)C=C(c1ccccc1)c1ccccc1
Properties
Complexity:
743
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.146g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
472.559g/mol
Monoisotopic Mass:
472.146g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| 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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