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122370-58-5 | Thymidine, 3'-deoxy-3'-(1H-1,2,3-triazol-1-yl)-
CAS No: 122370-58-5 Catalog No: AG00175X MDL No:
Product Description
Catalog Number:
AG00175X
Chemical Name:
Thymidine, 3'-deoxy-3'-(1H-1,2,3-triazol-1-yl)-
CAS Number:
122370-58-5
Molecular Formula:
C12H15N5O4
Molecular Weight:
293.2786
IUPAC Name:
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18)21-10)17-3-2-13-15-17/h2-3,5,8-10,18H,4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1
InChI Key:
CPWUCLYZTKEZPT-IVZWLZJFSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1n1nncc1)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
293.112g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
293.283g/mol
Monoisotopic Mass:
293.112g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
Literature
| Title | Journal |
|---|---|
| 3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase. | Journal of medicinal chemistry 20100408 |
| Synthesis and antiviral activity of 3'-heterocyclic substituted 3'-deoxythymidines. | Journal of medicinal chemistry 19900201 |
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