![[4-Acetoxy-5-(6-benzamidopurin-9-yl)-3-(dibromomethylene)tetrahydrofuran-2-yl]methyl benzoate](/api/spectrum/KuUpZQFElxx/structure.png?h=300&w=458 "[4-Acetoxy-5-(6-benzamidopurin-9-yl)-3-(dibromomethylene)tetrahydrofuran-2-yl]methyl benzoate")
| SpectraBase Compound ID | 3Bvs1Yg5XTv |
|---|---|
| InChI | InChI=1S/C27H21Br2N5O6/c1-15(35)39-21-19(22(28)29)18(12-38-27(37)17-10-6-3-7-11-17)40-26(21)34-14-32-20-23(30-13-31-24(20)34)33-25(36)16-8-4-2-5-9-16/h2-11,13-14,18,21,26H,12H2,1H3,(H,30,31,33,36) |
| InChIKey | YUWLLZMGRZVIOZ-UHFFFAOYSA-N |
| Mol Weight | 671.3 g/mol |
| Molecular Formula | C27H21Br2N5O6 |
| Exact Mass | 668.985859 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KuUpZQFElxx |
|---|---|
| Name | [4-Acetoxy-5-(6-benzamidopurin-9-yl)-3-(dibromomethylene)tetrahydrofuran-2-yl]methyl benzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 668.985859410 u |
| Formula | C27H21Br2N5O6 |
| InChI | InChI=1S/C27H21Br2N5O6/c1-15(35)39-21-19(22(28)29)18(12-38-27(37)17-10-6-3-7-11-17)40-26(21)34-14-32-20-23(30-13-31-24(20)34)33-25(36)16-8-4-2-5-9-16/h2-11,13-14,18,21,26H,12H2,1H3,(H,30,31,33,36) |
| InChIKey | YUWLLZMGRZVIOZ-UHFFFAOYSA-N |
| Molecular Weight | 671.302 g/mol |
| SMILES | C1(N2C=3C(=C(NC(=O)C4=CC=CC=C4)N=CN3)N=C2)C(C(=C(Br)Br)C(O1)COC(=O)C1=CC=CC=C1)OC(=O)C |