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149819-53-4 | 2(1H)-Pyrimidinone, 4-amino-5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-trans)- (9CI)
CAS No: 149819-53-4 Catalog No: AG001M0V MDL No:
Product Description
Catalog Number:
AG001M0V
Chemical Name:
2(1H)-Pyrimidinone, 4-amino-5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-trans)- (9CI)
CAS Number:
149819-53-4
Molecular Formula:
C8H10BrN3O3S
Molecular Weight:
308.1523
IUPAC Name:
4-amino-5-bromo-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
InChI:
InChI=1S/C8H10BrN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6-/m0/s1
InChI Key:
QDHJQKGCCKOBKX-WDSKDSINSA-N
SMILES:
Nc1nc(=O)n(cc1Br)[C@@H]1CS[C@H](O1)CO
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
306.963g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
308.15g/mol
Monoisotopic Mass:
306.963g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of beta-D-(2S,5R)- and alpha-D-(2S,5S)-1,3-oxathiolanyl nucleosides as potential anti-HIV agents. | Journal of medicinal chemistry 19930903 |
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