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189825-16-9 | Cytidine, N-benzoyl-2',5'-dideoxy-5'-oxo-, 3'-acetate (9CI)
CAS No: 189825-16-9 Catalog No: AG002E16 MDL No:
Product Description
Catalog Number:
AG002E16
Chemical Name:
Cytidine, N-benzoyl-2',5'-dideoxy-5'-oxo-, 3'-acetate (9CI)
CAS Number:
189825-16-9
Molecular Formula:
C18H17N3O6
Molecular Weight:
371.3441
IUPAC Name:
[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-formyloxolan-3-yl] acetate
InChI:
InChI=1S/C18H17N3O6/c1-11(23)26-13-9-16(27-14(13)10-22)21-8-7-15(20-18(21)25)19-17(24)12-5-3-2-4-6-12/h2-8,10,13-14,16H,9H2,1H3,(H,19,20,24,25)/t13-,14+,16+/m0/s1
InChI Key:
NJWFCBPJBMYJKA-SQWLQELKSA-N
SMILES:
O=C[C@H]1O[C@H](C[C@@H]1OC(=O)C)n1ccc(nc1=O)NC(=O)c1ccccc1
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
371.112g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
371.349g/mol
Monoisotopic Mass:
371.112g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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