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122621-07-2 | Thymidine, 3'-deoxy-, 5'-benzoate
CAS No: 122621-07-2 Catalog No: AG0017KE MDL No:
Product Description
Catalog Number:
AG0017KE
Chemical Name:
Thymidine, 3'-deoxy-, 5'-benzoate
CAS Number:
122621-07-2
Molecular Formula:
C17H18N2O5
Molecular Weight:
330.3352
IUPAC Name:
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
InChI:
InChI=1S/C17H18N2O5/c1-11-9-19(17(22)18-15(11)20)14-8-7-13(24-14)10-23-16(21)12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10H2,1H3,(H,18,20,22)/t13-,14+/m0/s1
InChI Key:
DCZVYXDBKVTNMI-UONOGXRCSA-N
SMILES:
O=C(c1ccccc1)OC[C@@H]1CC[C@@H](O1)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
553
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
330.122g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.34g/mol
Monoisotopic Mass:
330.122g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Synthesis and in vitro evaluation of some modified 4-thiopyrimidine nucleosides for prevention or reversal of AIDS-associated neurological disorders. | Journal of medicinal chemistry 19900101 |
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