| SpectraBase Compound ID | 62yWHGU3vML |
|---|---|
| InChI | InChI=1S/C17H25N6O9PS/c1-9(24)22-10(17(26)27)2-3-34-8-21-15-14-16(19-6-18-15)23(7-20-14)13-4-11(25)12(32-13)5-31-33(28,29)30/h6-7,10-13,25H,2-5,8H2,1H3,(H,22,24)(H,26,27)(H,18,19,21)(H2,28,29,30)/p-2/t10-,11+,12-,13-/m1/s1 |
| InChIKey | CLSXGWWNZMGROH-YVECIDJPSA-L |
| Mol Weight | 518.44 g/mol |
| Molecular Formula | C17H23N6O9PS |
| Exact Mass | 518.098485 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ECS3CmtGdHh |
|---|---|
| Name | N6-(S-(N-Acetyl)-homocysteinyl)-methyl-2'-deoxyadenosine-5'-phosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 518.098484508 u |
| Formula | C17H23N6O9PS |
| InChI | InChI=1S/C17H25N6O9PS/c1-9(24)22-10(17(26)27)2-3-34-8-21-15-14-16(19-6-18-15)23(7-20-14)13-4-11(25)12(32-13)5-31-33(28,29)30/h6-7,10-13,25H,2-5,8H2,1H3,(H,22,24)(H,26,27)(H,18,19,21)(H2,28,29,30)/p-2/t10-,11+,12-,13-/m1/s1 |
| InChIKey | CLSXGWWNZMGROH-YVECIDJPSA-L |
| Molecular Weight | 518.438 g/mol |
| SMILES | C(=O)(C)N[C@@](C(=O)O)(CCSCNC1=NC=NC=2N(C=NC12)[C@]1(C[C@](O)([C@](O1)(COP(=O)([O-])[O-])[H])[H])[H])[H] |