John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=AVz5wi3Rmmo SpectraBase Spectrum ID=2voW5UXGflj

(accessed ).
5'-O-DIMETHOXYTRITYLTHYMIDIN-3'-YL-3'-O-(1,3-BENZODITHIOL-2-YL)-THYMIDIN-5'-YL-PHOSPHOROTHIONATE-TRIETHYLAMMONIUM-SALT
SpectraBase Compound ID AVz5wi3Rmmo
InChI InChI=1S/C48H49N4O13PS3.C6H15N/c1-28-24-51(45(55)49-43(28)53)41-22-35(64-47-68-39-12-8-9-13-40(39)69-47)38(63-41)27-61-66(57,67)65-36-23-42(52-25-29(2)44(54)50-46(52)56)62-37(36)26-60-48(30-10-6-5-7-11-30,31-14-18-33(58-3)19-15-31)32-16-20-34(59-4)21-17-32;1-4-7(5-2)6-3/h5-21,24-25,35-38,41-42,47H,22-23,26-27H2,1-4H3,(H,57,67)(H,49,53,55)(H,50,54,56);4-6H2,1-3H3/t35-,36+,37-,38+,41+,42-,66?;/m0./s1
InChIKey UZQHXFOAHISRGB-XNCKDWBDSA-N
Mol Weight 1118.3 g/mol
Molecular Formula C54H64N5O13PS3
Exact Mass 1117.340042 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2voW5UXGflj
Name 5'-O-DIMETHOXYTRITYLTHYMIDIN-3'-YL-3'-O-(1,3-BENZODITHIOL-2-YL)-THYMIDIN-5'-YL-PHOSPHOROTHIONATE-TRIETHYLAMMONIUM-SALT
Compound Number 2-S(P)
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C54H64N5O13PS3
InChI InChI=1S/C48H49N4O13PS3.C6H15N/c1-28-24-51(45(55)49-43(28)53)41-22-35(64-47-68-39-12-8-9-13-40(39)69-47)38(63-41)27-61-66(57,67)65-36-23-42(52-25-29(2)44(54)50-46(52)56)62-37(36)26-60-48(30-10-6-5-7-11-30,31-14-18-33(58-3)19-15-31)32-16-20-34(59-4)21-17-32;1-4-7(5-2)6-3/h5-21,24-25,35-38,41-42,47H,22-23,26-27H2,1-4H3,(H,57,67)(H,49,53,55)(H,50,54,56);4-6H2,1-3H3/t35-,36+,37-,38+,41+,42-,66?;/m0./s1
InChIKey UZQHXFOAHISRGB-XNCKDWBDSA-N
Literature Reference Author T.JOHANSSON,J.STAWINSKI
Literature Reference Citation BIOORG.MED.CHEM.,9,2315(2001)
Literature Reference DOI 10.1016/S0968-0896(01)00140-7
Molecular Weight 1118.282 g/mol
Solvent CDCl3
Source File Reference UWMS22203
SpectraBase Batch ID BHfGLPeEoZO