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137530-47-3 | 2,4(1H,3H)-Pyrimidinedione, 5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-cis)- (9CI)
CAS No: 137530-47-3 Catalog No: AG0013IS MDL No:
Product Description
Catalog Number:
AG0013IS
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-cis)- (9CI)
CAS Number:
137530-47-3
Molecular Formula:
C8H9BrN2O4S
Molecular Weight:
309.1371
IUPAC Name:
5-bromo-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
InChI:
InChI=1S/C8H9BrN2O4S/c9-4-1-11(8(14)10-7(4)13)5-3-16-6(2-12)15-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6+/m1/s1
InChI Key:
GMHAMEKOPZZEBD-RITPCOANSA-N
SMILES:
OC[C@H]1O[C@H](CS1)n1cc(Br)c(=O)[nH]c1=O
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
307.947g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
309.134g/mol
Monoisotopic Mass:
307.947g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
104A^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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