![9-[4-(Dibromomethyldiphosphonyl)-oxyphosphonylmethoxy)-cyclopent-2-enyl]-adenine](/api/spectrum/ETjg0kPbgS8/structure.png?h=300&w=458 "9-[4-(Dibromomethyldiphosphonyl)-oxyphosphonylmethoxy)-cyclopent-2-enyl]-adenine")
| SpectraBase Compound ID | EtusnYx8Q8P |
|---|---|
| InChI | InChI=1S/C12H16Br2N5O9P3/c13-12(14,30(22,23)24)31(25,26)28-29(20,21)6-27-8-2-1-7(3-8)19-5-18-9-10(15)16-4-17-11(9)19/h1-2,4-5,7-8H,3,6H2,(H,20,21)(H,25,26)(H2,15,16,17)(H2,22,23,24)/t7-,8+/m0/s1 |
| InChIKey | JUPXCJHIGDCCSC-JGVFFNPUSA-N |
| Mol Weight | 627.02 g/mol |
| Molecular Formula | C12H16Br2N5O9P3 |
| Exact Mass | 624.852764 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ETjg0kPbgS8 |
|---|---|
| Name | 9-[4-(Dibromomethyldiphosphonyl)-oxyphosphonylmethoxy)-cyclopent-2-enyl]-adenine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 624.852764100 u |
| Formula | C12H16Br2N5O9P3 |
| InChI | InChI=1S/C12H16Br2N5O9P3/c13-12(14,30(22,23)24)31(25,26)28-29(20,21)6-27-8-2-1-7(3-8)19-5-18-9-10(15)16-4-17-11(9)19/h1-2,4-5,7-8H,3,6H2,(H,20,21)(H,25,26)(H2,15,16,17)(H2,22,23,24)/t7-,8+/m0/s1 |
| InChIKey | JUPXCJHIGDCCSC-JGVFFNPUSA-N |
| Molecular Weight | 627.015 g/mol |
| Nominal Mass | 625 u |
| SMILES | C1=NC2=C(C(=N1)N)N=CN2[C@]1(C=C[C@](C1)(OCP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[H])[H] |