![#9;(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-D]-pyrimidin-5-yl)-ethyl]-benzoyl]-amino]-4-carboxybutanoyl]-amino]-pentanedioic-acid](/api/spectrum/I3wi8ABfhPw/structure.png?h=300&w=458 "#9;(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-D]-pyrimidin-5-yl)-ethyl]-benzoyl]-amino]-4-carboxybutanoyl]-amino]-pentanedioic-acid")
| SpectraBase Compound ID | FhSJcg7Vxju |
|---|---|
| InChI | InChI=1S/2C25H28N6O9/c2*26-25-30-20-19(23(38)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(36)28-15(7-9-17(32)33)22(37)29-16(24(39)40)8-10-18(34)35/h2*1-2,4-5,11,15-16H,3,6-10H2,(H,28,36)(H,29,37)(H,32,33)(H,34,35)(H,39,40)(H4,26,27,30,31,38)/t2*15-,16-/m00/s1 |
| InChIKey | ACTYXUOWVNTAHO-JSWJIAEGSA-N |
| Mol Weight | 1113.06 g/mol |
| Molecular Formula | C50H56N12O18 |
| Exact Mass | 1112.383553 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I3wi8ABfhPw |
|---|---|
| Name | #9;(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-D]-pyrimidin-5-yl)-ethyl]-benzoyl]-amino]-4-carboxybutanoyl]-amino]-pentanedioic-acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1112.383552993 u |
| Formula | C50H56N12O18 |
| InChI | InChI=1S/2C25H28N6O9/c2*26-25-30-20-19(23(38)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(36)28-15(7-9-17(32)33)22(37)29-16(24(39)40)8-10-18(34)35/h2*1-2,4-5,11,15-16H,3,6-10H2,(H,28,36)(H,29,37)(H,32,33)(H,34,35)(H,39,40)(H4,26,27,30,31,38)/t2*15-,16-/m00/s1 |
| InChIKey | ACTYXUOWVNTAHO-JSWJIAEGSA-N |
| Molecular Weight | 1113.064 g/mol |
| SMILES | C=1NC2=C(C1CCC1=CC=C(C=C1)C(=O)N[C@](C(=O)N[C@@](CCC(=O)O)(C(=O)O)[H])(CCC(=O)O)[H])C(NC(=N2)N)=O.C=1(NC(C2=C(N1)NC=C2CCC1=CC=C(C=C1)C(=O)N[C@@](CCC(=O)O)(C(=O)N[C@@](CCC(=O)O)(C(=O)O)[H])[H])=O)N |