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(2R,3R,4R,5R)-2-(6-((E)-4-acetoxy-3-methylbut-2-enylamino)-2-(methylthio)-9H-purin-9-yl)-5-(acetoxymethyl)tetrahydrofuran-3,4-diyl diacetate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(2R,3R,4R,5R)-2-(6-((E)-4-acetoxy-3-methylbut-2-enylamino)-2-(methylthio)-9H-purin-9-yl)-5-(acetoxymethyl)tetrahydrofuran-3,4-diyl diacetate
SpectraBase Compound ID 6sctAW6UzEI
InChI InChI=1S/C24H31N5O9S/c1-12(9-34-13(2)30)7-8-25-21-18-22(28-24(27-21)39-6)29(11-26-18)23-20(37-16(5)33)19(36-15(4)32)17(38-23)10-35-14(3)31/h7,11,17,19-20,23H,8-10H2,1-6H3,(H,25,27,28)/b12-7+/t17-,19-,20-,23-/m1/s1
InChIKey IRBMUAURQZAIGQ-MIIFACRKSA-N
Mol Weight 565.6 g/mol
Molecular Formula C24H31N5O9S
Exact Mass 565.184249 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Lczp9QMEYu2
Name (2R,3R,4R,5R)-2-(6-((E)-4-Acetoxy-3-methylbut-2-enylamino)-2-(methylthio)-9H-purin-9-yl)-5-(acetoxymethyl)tetrahydrofuran-3,4-diyl diacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 565.184248763 u
Formula C24H31N5O9S
InChI InChI=1S/C24H31N5O9S/c1-12(9-34-13(2)30)7-8-25-21-18-22(28-24(27-21)39-6)29(11-26-18)23-20(37-16(5)33)19(36-15(4)32)17(38-23)10-35-14(3)31/h7,11,17,19-20,23H,8-10H2,1-6H3,(H,25,27,28)/b12-7+/t17-,19-,20-,23-/m1/s1
InChIKey IRBMUAURQZAIGQ-MIIFACRKSA-N
Molecular Weight 565.598 g/mol
SMILES C1(=NC(=NC2=C1N=CN2[C@@]1(O[C@](COC(C)=O)([C@@](OC(C)=O)([C@]1(OC(C)=O)[H])[H])[H])[H])SC)NC\C=C\(COC(C)=O)C