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127235-63-6 | 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-α-D-erythro-pentofuranosyl)-5-(2-thienyl)-
CAS No: 127235-63-6 Catalog No: AG000WT6 MDL No:
Product Description
Catalog Number:
AG000WT6
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-α-D-erythro-pentofuranosyl)-5-(2-thienyl)-
CAS Number:
127235-63-6
Molecular Formula:
C13H14N2O5S
Molecular Weight:
310.3257
IUPAC Name:
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-thiophen-2-ylpyrimidine-2,4-dione
InChI:
InChI=1S/C13H14N2O5S/c16-6-9-8(17)4-11(20-9)15-5-7(10-2-1-3-21-10)12(18)14-13(15)19/h1-3,5,8-9,11,16-17H,4,6H2,(H,14,18,19)/t8-,9+,11-/m0/s1
InChI Key:
PCDQBRGMSMVLDZ-NGZCFLSTSA-N
SMILES:
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(c2cccs2)c(=O)[nH]c1=O
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
310.062g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
310.324g/mol
Monoisotopic Mass:
310.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
Literature
| Title | Journal |
|---|---|
| 5-(5-Bromothien-2-yl)-2'-deoxyuridine and 5-(5-chlorothien-2-yl)-2'-deoxyuridine are equipotent to (E)-5-(2-bromovinyl)-2'-deoxyuridine in the inhibition of herpes simplex virus type I replication. | Journal of medicinal chemistry 19910801 |
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