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131086-26-5 | 2,4(1H,3H)-Pyrimidinedione, 1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, rel-
CAS No: 131086-26-5 Catalog No: AG000VIO MDL No:
Product Description
Catalog Number:
AG000VIO
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, rel-
CAS Number:
131086-26-5
Molecular Formula:
C8H10N2O4S
Molecular Weight:
230.2410
IUPAC Name:
1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
InChI:
InChI=1S/C8H10N2O4S/c11-3-7-14-6(4-15-7)10-2-1-5(12)9-8(10)13/h1-2,6-7,11H,3-4H2,(H,9,12,13)/t6-,7+/m1/s1
InChI Key:
BNVOMPQTQUUYHU-RQJHMYQMSA-N
SMILES:
OC[C@@H]1O[C@@H](CS1)n1ccc(=O)[nH]c1=O
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
230.036g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
230.238g/mol
Monoisotopic Mass:
230.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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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