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189575-37-9 | Thymidine, 2'-methylene-4'-thio- (9CI)
CAS No: 189575-37-9 Catalog No: AG002DS9 MDL No:
Product Description
Catalog Number:
AG002DS9
Chemical Name:
Thymidine, 2'-methylene-4'-thio- (9CI)
CAS Number:
189575-37-9
Molecular Formula:
C11H14N2O4S
Molecular Weight:
270.3049
IUPAC Name:
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylidenethiolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C11H14N2O4S/c1-5-3-13(11(17)12-9(5)16)10-6(2)8(15)7(4-14)18-10/h3,7-8,10,14-15H,2,4H2,1H3,(H,12,16,17)/t7-,8+,10-/m1/s1
InChI Key:
JRHOAMHGOVRBJM-KHQFGBGNSA-N
SMILES:
OC[C@H]1S[C@H](C(=C)[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
270.067g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
270.303g/mol
Monoisotopic Mass:
270.067g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activities of 5-substituted 1-(2-deoxy-2-C-methylene-4-thio-beta-D-ertythro-pentofuranosyl)uracils. | Nucleosides & nucleotides 19980101 |
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