![(R/S)-1-{5'-[5"-(Benzyloxycarbonylamino)-1"-(S)-(methoxycarbonyl)pentylamino]-5'-deoxy-2',3'-O isopropylidene-.beta.,D-allo(.alpha.,L-talo)furanurononitrile}uracil](/api/spectrum/6E74kmspQIG/structure.png?h=300&w=458 "(R/S)-1-{5'-[5\"-(Benzyloxycarbonylamino)-1\"-(S)-(methoxycarbonyl)pentylamino]-5'-deoxy-2',3'-O isopropylidene-.beta.,D-allo(.alpha.,L-talo)furanurononitrile}uracil")
| SpectraBase Compound ID | DF2OAizIZKt |
|---|---|
| InChI | InChI=1S/C28H35N5O9/c1-28(2)41-22-21(40-24(23(22)42-28)33-14-12-20(34)32-26(33)36)19(15-29)31-18(25(35)38-3)11-7-8-13-30-27(37)39-16-17-9-5-4-6-10-17/h4-6,9-10,12,14,18-19,21-24,31H,7-8,11,13,16H2,1-3H3,(H,30,37)(H,32,34,36)/t18-,19?,21-,22-,23-,24-/m0/s1 |
| InChIKey | VZJLSJCJHCYGKY-PGXHKVGWSA-N |
| Mol Weight | 585.6 g/mol |
| Molecular Formula | C28H35N5O9 |
| Exact Mass | 585.243478 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6E74kmspQIG |
|---|---|
| Name | (R/S)-1-{5'-[5''-(benzyloxycarbonylamino)-1''-(S)-(methoxycarbonyl)pentylamino]-5'-deoxy-2',3'-o isopropylidene-.beta.,D-allo(.alpha.,L-talo)furanurononitrile}uracil |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 585.243477718 u |
| Formula | C28H35N5O9 |
| InChI | InChI=1S/C28H35N5O9/c1-28(2)41-22-21(40-24(23(22)42-28)33-14-12-20(34)32-26(33)36)19(15-29)31-18(25(35)38-3)11-7-8-13-30-27(37)39-16-17-9-5-4-6-10-17/h4-6,9-10,12,14,18-19,21-24,31H,7-8,11,13,16H2,1-3H3,(H,30,37)(H,32,34,36)/t18-,19?,21-,22-,23-,24-/m0/s1 |
| InChIKey | VZJLSJCJHCYGKY-PGXHKVGWSA-N |
| Molecular Weight | 585.614 g/mol |
| SMILES | [C@]1(N2C(NC(C=C2)=O)=O)([C@@]2([C@@](OC(O2)(C)C)([C@@](O1)(C(N[C@](C(=O)OC)(CCCCNC(=O)OCC1=CC=CC=C1)[H])C#N)[H])[H])[H])[H] |