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132101-22-5 | Thymidine, 5'-deoxy-5'-isocyano- (9CI)
CAS No: 132101-22-5 Catalog No: AG001085 MDL No:
Product Description
Catalog Number:
AG001085
Chemical Name:
Thymidine, 5'-deoxy-5'-isocyano- (9CI)
CAS Number:
132101-22-5
Molecular Formula:
C11H13N3O4
Molecular Weight:
251.2386
IUPAC Name:
1-[(2R,4S,5R)-4-hydroxy-5-(isocyanomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C11H13N3O4/c1-6-5-14(11(17)13-10(6)16)9-3-7(15)8(18-9)4-12-2/h5,7-9,15H,3-4H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1
InChI Key:
GBWQKYUVGHOFTL-DJLDLDEBSA-N
SMILES:
[C-]#[N+]C[C@H]1O[C@H](C[C@@H]1O)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:
83.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
Literature
| Title | Journal |
|---|---|
| Synthesis and antiretrovirus properties of 5'-isocyano-5'-deoxythymidine, 5'-isocyano-2',5'-dideoxyuridine, 3'-azido-5'-isocyano-3',5'-dideoxythymidine, and 3'-azido-5'-isocyano-2',3',5'-trideoxyuridine. | Journal of medicinal chemistry 19910401 |
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