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131193-99-2 | 2,4(1H,3H)-PYRIMIDINEDIONE, 6-[(1,1-DIMETHYLETHYL)THIO]-1-[(2-HYDROXYETHOXY)METHYL]-5-METHYL-
CAS No: 131193-99-2 Catalog No: AG000VOS MDL No:
Product Description
Catalog Number:
AG000VOS
Chemical Name:
2,4(1H,3H)-PYRIMIDINEDIONE, 6-[(1,1-DIMETHYLETHYL)THIO]-1-[(2-HYDROXYETHOXY)METHYL]-5-METHYL-
CAS Number:
131193-99-2
Molecular Formula:
C12H20N2O4S
Molecular Weight:
288.3632
IUPAC Name:
6-tert-butylsulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C12H20N2O4S/c1-8-9(16)13-11(17)14(7-18-6-5-15)10(8)19-12(2,3)4/h15H,5-7H2,1-4H3,(H,13,16,17)
InChI Key:
AMNPLZDZHZTWLK-UHFFFAOYSA-N
SMILES:
OCCOCn1c(SC(C)(C)C)c(C)c(=O)[nH]c1=O
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.114g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
288.362g/mol
Monoisotopic Mass:
288.114g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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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