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5'-O-DIMETHOXYTRITYLTHYMIDIN-3'-YL-3'-O-(1,3-BENZODITHIOL-2-YL)-THYMIDIN-5'-YL-H-PHOSPHONATE
SpectraBase Compound ID CIJoDwh7jJI
InChI InChI=1S/C48H49N4O13PS2/c1-28-24-51(45(55)49-43(28)53)41-22-35(64-47-67-39-12-8-9-13-40(39)68-47)38(63-41)27-61-66(57)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/h5-21,24-25,35-38,41-42,47,66H,22-23,26-27H2,1-4H3,(H,49,53,55)(H,50,54,56)/t35-,36+,37-,38+,41+,42-/m0/s1
InChIKey OKZAJCWILJSNJJ-XXNNEETESA-N
Mol Weight 985.0 g/mol
Molecular Formula C48H49N4O13PS2
Exact Mass 984.247517 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3zFBcwsGcT1
Name 5'-O-DIMETHOXYTRITYLTHYMIDIN-3'-YL-3'-O-(1,3-BENZODITHIOL-2-YL)-THYMIDIN-5'-YL-H-PHOSPHONATE
Compound Number 1-S (P)
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C48H49N4O13PS2
InChI InChI=1S/C48H49N4O13PS2/c1-28-24-51(45(55)49-43(28)53)41-22-35(64-47-67-39-12-8-9-13-40(39)68-47)38(63-41)27-61-66(57)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/h5-21,24-25,35-38,41-42,47,66H,22-23,26-27H2,1-4H3,(H,49,53,55)(H,50,54,56)/t35-,36+,37-,38+,41+,42-/m0/s1
InChIKey OKZAJCWILJSNJJ-XXNNEETESA-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 985.030 g/mol
Solvent CDCl3
Source File Reference UWMS22202