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Home > Fluorides > 163706-58-9
163706-58-9 | Adenosine, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]- (9CI)
CAS No: 163706-58-9 Catalog No: AG001UBU MDL No:MFCD15832982
Product Description
Catalog Number:
AG001UBU
Chemical Name:
Adenosine, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]- (9CI)
CAS Number:
163706-58-9
Molecular Formula:
C16H22F3N5O4S2
Molecular Weight:
469.5022
MDL Number:
MFCD15832982
IUPAC Name:
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
InChI:
InChI=1S/C16H22F3N5O4S2/c1-29-5-3-20-12-9-13(23-15(22-12)30-4-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)28-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10-,11-,14-/m1/s1
InChI Key:
ZGVUPMJCZYBIDI-IDTAVKCVSA-N
SMILES:
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
Properties
Complexity:
556
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
469.107g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
469.498g/mol
Monoisotopic Mass:
469.107g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
176A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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