John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=HQc9LSGVvEa SpectraBase Spectrum ID=2W6Hd4rMrL9

(accessed ).
2-MES-ADENOSINE-5'-O-(ALPHA-BORANOTRIPHOSPHATE)-BETA,GAMMA-CF2
SpectraBase Compound ID HQc9LSGVvEa
InChI InChI=1S/C12H20BF2N5O11P3S/c1-35-11-18-8(16)5-9(19-11)20(3-17-5)10-7(22)6(21)4(30-10)2-29-34(13,28)31-33(26,27)12(14,15)32(23,24)25/h3-4,6-7,10,21-22H,2H2,1,13H3,(H,26,27)(H2,16,18,19)(H2,23,24,25)/q-1/t4-,6-,7-,10-,34?/m1/s1
InChIKey LICCBEQXKYALIX-PFKVCYQRSA-N
Mol Weight 582.1 g/mol
Molecular Formula C12H18BF2N5O11P3S
Exact Mass 581.999756 g/mol

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2W6Hd4rMrL9
Name 2-MES-ADENOSINE-5'-O-(ALPHA-BORANOTRIPHOSPHATE)-BETA,GAMMA-CF2
Compound Number 10B
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C12H15BF2N5O11P3S
InChI InChI=1S/C12H20BF2N5O11P3S/c1-35-11-18-8(16)5-9(19-11)20(3-17-5)10-7(22)6(21)4(30-10)2-29-34(13,28)31-33(26,27)12(14,15)32(23,24)25/h3-4,6-7,10,21-22H,2H2,1,13H3,(H,26,27)(H2,16,18,19)(H2,23,24,25)/q-1/t4-,6-,7-,10-,34?/m1/s1
InChIKey LICCBEQXKYALIX-PFKVCYQRSA-N
Literature Reference Author S.ELIAHU,A.MARTIN-GIL,M.J.P.DELARA,J.PINTOR,J.CAMDEN,G.A.WEI SMAN,J.LECKA,J.SEVIG
Literature Reference Citation J.MED.CHEM.,53,3305(2010)
Literature Reference DOI 10.1021/jm100030u
Solvent D2O
Source File Reference UWMZ46382
SpectraBase Batch ID KdyNEeKo638