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thiamine, trihydrogen pyrophosphate, tetrahydrate

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thiamine, trihydrogen pyrophosphate, tetrahydrate
SpectraBase Compound ID E0UM5Z7LoDs
InChI InChI=1S/C12H18N4O7P2S.ClH.4H2O/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H;4*1H2
InChIKey YXGVMYQQOAFBOO-UHFFFAOYSA-N
Mol Weight 532.826 g/mol
Molecular Formula C12H27ClN4O11P2S
Exact Mass 532.056081 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4XsX1P6Z4ci
Name THIAMINE, PYROPHOSPHATE (ESTER), TETRAHYDRATE
Source of Sample Tokyo Kasei Koygo Company, Ltd., Tokyo, Japan
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H19ClN4O7P2S 4H2O
InChI InChI=1S/C12H18N4O7P2S.ClH.4H2O/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H;4*1H2
InChIKey YXGVMYQQOAFBOO-UHFFFAOYSA-N
Melting Point 239C
Molecular Weight 532.83
Solvent Deuterium oxide; Reference=Dioxane Spectrometer= Varian CFT-20
Synonyms THIAMINE, PYROPHOSPHATE, TETRA- HYDRATE COCARBOXYLASE, TETRAHYDRATE