![Propanoic acid, 2,2-dimethyl-, [2-[2-(acetylthio)ethyl]-5-[6-(benzoylamino)-9H-purin-9-yl]tetrahydro-3-furanyl]methyl ester, (2.alph](/api/spectrum/4rdzLhXc6cA/structure.png?h=300&w=458 "Propanoic acid, 2,2-dimethyl-, [2-[2-(acetylthio)ethyl]-5-[6-(benzoylamino)-9H-purin-9-yl]tetrahydro-3-furanyl]methyl ester, (2.alph")
| SpectraBase Compound ID | 7PCkep2tsfD |
|---|---|
| InChI | InChI=1S/C26H31N5O5S/c1-16(32)37-11-10-19-18(13-35-25(34)26(2,3)4)12-20(36-19)31-15-29-21-22(27-14-28-23(21)31)30-24(33)17-8-6-5-7-9-17/h5-9,14-15,18-20H,10-13H2,1-4H3,(H,27,28,30,33)/t18-,19-,20-/m1/s1 |
| InChIKey | OUWGAUMKQARMQO-UHFFFAOYSA-N |
| Mol Weight | 525.62 g/mol |
| Molecular Formula | C26H31N5O5S |
| Exact Mass | 525.20459 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4rdzLhXc6cA |
|---|---|
| Name | Propanoic acid, 2,2-dimethyl-, [2-[2-(acetylthio)ethyl]-5-[6-(benzoylamino)-9H-purin-9-yl]tetrahydro-3-furanyl]methyl ester, (2.alph |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 525.204590287 u |
| Formula | C26H31N5O5S |
| InChI | InChI=1S/C26H31N5O5S/c1-16(32)37-11-10-19-18(13-35-25(34)26(2,3)4)12-20(36-19)31-15-29-21-22(27-14-28-23(21)31)30-24(33)17-8-6-5-7-9-17/h5-9,14-15,18-20H,10-13H2,1-4H3,(H,27,28,30,33) |
| InChIKey | OUWGAUMKQARMQO-UHFFFAOYSA-N |
| Molecular Weight | 525.624 g/mol |
| SMILES | N(c1ncnc2c1N=CN2C1CC(C(O1)CCSC(C)=O)COC(=O)C(C)(C)C)C(c1ccccc1)=O |