| SpectraBase Compound ID | 3SlbjEQRanv |
|---|---|
| InChI | InChI=1S/C13H20N4O6P2S/c1-9-12(3-4-23-25(21,22)8-24(18,19)20)26-7-17(9)6-11-5-15-10(2)16-13(11)14/h5,7H,3-4,6,8H2,1-2H3,(H4-,14,15,16,18,19,20,21,22) |
| InChIKey | NSFCGDWNWBEOER-UHFFFAOYSA-N |
| Mol Weight | 422.33 g/mol |
| Molecular Formula | C13H20N4O6P2S |
| Exact Mass | 422.05788 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EMvF6jFgXip |
|---|---|
| Name | Thiamindiphosphate, phosphonate analog |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 422.057879544 u |
| Formula | C13H20N4O6P2S |
| InChI | InChI=1S/C13H20N4O6P2S/c1-9-12(3-4-23-25(21,22)8-24(18,19)20)26-7-17(9)6-11-5-15-10(2)16-13(11)14/h5,7H,3-4,6,8H2,1-2H3,(H4-,14,15,16,18,19,20,21,22) |
| InChIKey | NSFCGDWNWBEOER-UHFFFAOYSA-N |
| Molecular Weight | 422.333 g/mol |
| SMILES | Nc1c(C[N+]2=CSC(CCOP(CP(=O)(O)[O-])(=O)O)=C2C)cnc(n1)C |