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127479-69-0 | Thymidine, 3'-deoxy-3'-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-
CAS No: 127479-69-0 Catalog No: AG000X46 MDL No:
Product Description
Catalog Number:
AG000X46
Chemical Name:
Thymidine, 3'-deoxy-3'-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-
CAS Number:
127479-69-0
Molecular Formula:
C13H17N5O5
Molecular Weight:
323.3046
IUPAC Name:
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-(hydroxymethyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C13H17N5O5/c1-7-3-17(13(22)14-12(7)21)11-2-9(10(6-20)23-11)18-4-8(5-19)15-16-18/h3-4,9-11,19-20H,2,5-6H2,1H3,(H,14,21,22)/t9-,10+,11+/m0/s1
InChI Key:
NBDUKFFZXZQJHT-HBNTYKKESA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1n1nnc(c1)CO)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
323.123g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
323.309g/mol
Monoisotopic Mass:
323.123g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3
Literature
| Title | Journal |
|---|---|
| Clicking 3'-azidothymidine into novel potent inhibitors of human immunodeficiency virus. | Journal of medicinal chemistry 20131114 |
| 3'-(1,2,3-Triazol-1-yl)-3'-deoxythymidine analogs as substrates for human and Ureaplasma parvum thymidine kinase for structure-activity investigations. | Bioorganic & medicinal chemistry 20100501 |
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