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124355-42-6 | Thymidine, 3'-deoxy-3'-(1H-pyrazol-1-yl)- (9CI)
CAS No: 124355-42-6 Catalog No: AG000LX8 MDL No:
Product Description
Catalog Number:
AG000LX8
Chemical Name:
Thymidine, 3'-deoxy-3'-(1H-pyrazol-1-yl)- (9CI)
CAS Number:
124355-42-6
Molecular Formula:
C13H16N4O4
Molecular Weight:
292.2905
IUPAC Name:
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-pyrazol-1-yloxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C13H16N4O4/c1-8-6-16(13(20)15-12(8)19)11-5-9(10(7-18)21-11)17-4-2-3-14-17/h2-4,6,9-11,18H,5,7H2,1H3,(H,15,19,20)/t9-,10+,11+/m0/s1
InChI Key:
JKCKVQTVPLQWJN-HBNTYKKESA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1n1cccn1)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
292.117g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
292.295g/mol
Monoisotopic Mass:
292.117g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activity of 3'-heterocyclic substituted 3'-deoxythymidines. | Journal of medicinal chemistry 19900201 |
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