| SpectraBase Compound ID | JhUJQEWNh1w |
|---|---|
| InChI | InChI=1S/C16H18N2O10P2/c1-10-8-18(16(20)17-15(10)19)14-7-12-13(25-14)9-24-29(21,22)28-30(23,27-12)26-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,21,22)(H,17,19,20)/t12-,13+,14+,30?/m0/s1 |
| InChIKey | HHOOBRUTMMJMSX-CMXKDALQSA-N |
| Mol Weight | 460.27 g/mol |
| Molecular Formula | C16H18N2O10P2 |
| Exact Mass | 460.043669 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7ZDiJMdr77R |
|---|---|
| Name | Deoxythymidine-3',5'-phenylcyclopyrophosphate (diastereomer 2) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 460.043668774 u |
| Formula | C16H18N2O10P2 |
| InChI | InChI=1S/C16H18N2O10P2/c1-10-8-18(16(20)17-15(10)19)14-7-12-13(25-14)9-24-29(21,22)28-30(23,27-12)26-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,21,22)(H,17,19,20)/t12-,13+,14+,30?/m0/s1 |
| InChIKey | HHOOBRUTMMJMSX-CMXKDALQSA-N |
| Molecular Weight | 460.272 g/mol |
| SMILES | OP1(OC[C@@]2([C@](C[C@](N3C(NC(C(=C3)C)=O)=O)(O2)[H])(OP(O1)(=O)Oc1ccccc1)[H])[H])=O |