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Home > Fluorides > 131077-98-0
131077-98-0 | Adenosine, 5'-deoxy-5',5'-difluoro- (9CI)
CAS No: 131077-98-0 Catalog No: AG000VHY MDL No:
Product Description
Catalog Number:
AG000VHY
Chemical Name:
Adenosine, 5'-deoxy-5',5'-difluoro- (9CI)
CAS Number:
131077-98-0
Molecular Formula:
C10H11F2N5O3
Molecular Weight:
287.2228
IUPAC Name:
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(difluoromethyl)oxolane-3,4-diol
InChI:
InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5+,6-,10+/m0/s1
InChI Key:
YQLJSFYLQCBEKY-LKCKTBJASA-N
SMILES:
FC([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)F
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
287.083g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
287.227g/mol
Monoisotopic Mass:
287.083g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Biochemistry: biosynthesis of an organofluorine molecule. | Nature 20020321 |
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