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116195-58-5 | Thymidine, 3'-cyano-3'-deoxy-
CAS No: 116195-58-5 Catalog No: AG000BV4 MDL No:
Product Description
Catalog Number:
AG000BV4
Chemical Name:
Thymidine, 3'-cyano-3'-deoxy-
CAS Number:
116195-58-5
Molecular Formula:
C11H13N3O4
Molecular Weight:
251.2386
IUPAC Name:
(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carbonitrile
InChI:
InChI=1S/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-2-7(3-12)8(5-15)18-9/h4,7-9,15H,2,5H2,1H3,(H,13,16,17)/t7-,8-,9-/m1/s1
InChI Key:
LFAIUPXHKWZRNL-IWSPIJDZSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1C#N)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
251.091g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
251.242g/mol
Monoisotopic Mass:
251.091g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activity of 3'-C-cyano-3'-deoxynucleosides. | Journal of medicinal chemistry 19890801 |
| 1-(3-cyano-2,3-dideoxy-beta-D-erythro-pentofuranosyl)thymine (cyanothymidine): synthesis and antiviral evaluation against human immunodeficiency virus. | Journal of medicinal chemistry 19890301 |
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