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128496-10-6 | 2,4(1H,3H)-Pyrimidinedione, 1-(3,5-di-O-benzoyl-2-deoxy-2-fluoro-β-D-arabinofuranosyl)-
CAS No: 128496-10-6 Catalog No: AG000Y4L MDL No:
Product Description
Catalog Number:
AG000Y4L
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-(3,5-di-O-benzoyl-2-deoxy-2-fluoro-β-D-arabinofuranosyl)-
CAS Number:
128496-10-6
Molecular Formula:
C23H19FN2O7
Molecular Weight:
454.4046
IUPAC Name:
[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
InChI:
InChI=1S/C23H19FN2O7/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)26-12-11-17(27)25-23(26)30/h1-12,16,18-20H,13H2,(H,25,27,30)/t16-,18+,19-,20-/m1/s1
InChI Key:
UDRPYXIYNYCGKE-GSEOLPGOSA-N
SMILES:
O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@@H]1F)OC(=O)c1ccccc1)COC(=O)c1ccccc1
Properties
Complexity:
792
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
454.118g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
454.41g/mol
Monoisotopic Mass:
454.118g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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