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121878-15-7 | Adenosine, 2',5'-dideoxy-, 3'-[4-(fluorosulfonyl)benzoate] (9CI)
CAS No: 121878-15-7 Catalog No: AG00166S MDL No:
Product Description
Catalog Number:
AG00166S
Chemical Name:
Adenosine, 2',5'-dideoxy-, 3'-[4-(fluorosulfonyl)benzoate] (9CI)
CAS Number:
121878-15-7
Molecular Formula:
C17H16FN5O5S
Molecular Weight:
421.4028
IUPAC Name:
4-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-methyloxolane-3-carbonyl]benzenesulfonyl fluoride
InChI:
InChI=1S/C17H16FN5O5S/c1-9-17(25,14(24)10-2-4-11(5-3-10)29(18,26)27)6-12(28-9)23-8-22-13-15(19)20-7-21-16(13)23/h2-5,7-9,12,25H,6H2,1H3,(H2,19,20,21)/t9-,12-,17+/m1/s1
InChI Key:
PKDMZGQNPBUBLV-KSYCPYKJSA-N
SMILES:
C[C@H]1O[C@H](C[C@@]1(O)C(=O)c1ccc(cc1)S(=O)(=O)F)n1cnc2c1ncnc2N
Properties
Complexity:
743
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
421.086g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
421.403g/mol
Monoisotopic Mass:
421.086g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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