![2-[2'-(4"-<Ethoxycarbonyl-acetoxy>phenoxy)pyrimidin-4'-yl)-6,7,8,9-tetrahydro-2H-(1,2,4)-triazolo[4,3-a]azepin-3(5H)-one](/api/spectrum/2fJco8v6Gub/structure.png?h=300&w=458 "2-[2'-(4\"-<Ethoxycarbonyl-acetoxy>phenoxy)pyrimidin-4'-yl)-6,7,8,9-tetrahydro-2H-(1,2,4)-triazolo[4,3-a]azepin-3(5H)-one")
| SpectraBase Compound ID | DlMLxnGwGC9 |
|---|---|
| InChI | InChI=1S/C22H23N5O6/c1-2-31-19(28)14-32-20(29)15-7-9-16(10-8-15)33-21-23-12-11-17(24-21)27-22(30)26-13-5-3-4-6-18(26)25-27/h7-12H,2-6,13-14H2,1H3 |
| InChIKey | MRAHHEPITWKNIK-UHFFFAOYSA-N |
| Mol Weight | 453.46 g/mol |
| Molecular Formula | C22H23N5O6 |
| Exact Mass | 453.164833 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2fJco8v6Gub |
|---|---|
| Name | 2-[2'-(4"- |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H23N5O6 |
| InChI | InChI=1S/C22H23N5O6/c1-2-31-19(28)14-32-20(29)15-7-9-16(10-8-15)33-21-23-12-11-17(24-21)27-22(30)26-13-5-3-4-6-18(26)25-27/h7-12H,2-6,13-14H2,1H3 |
| InChIKey | MRAHHEPITWKNIK-UHFFFAOYSA-N |
| Molecular Weight | 453.455 g/mol |
| SMILES | C1(N(N=C2CCCCCN12)c1nc(Oc2ccc(C(OCC(=O)OCC)=O)cc2)ncc1)=O |
| SPLASH | splash10-0ue9-0009000000-6fb8b92a0a79f1e5f62d |
| Source of Spectrum | AJ-43-1276-5 |
| Synonyms | 4-[[4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-2-pyrimidinyl]oxy]benzoic acid (2-ethoxy-2-oxoethyl) ester (2-ethoxy-2-oxoethyl) 4-[4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)pyrimidin-2-yl]oxybenzoate (2-ethoxy-2-oxo-ethyl) 4-[4-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)pyrimidin-2-yl]oxybenzoate (2-ethoxy-2-oxidanylidene-ethyl) 4-[4-(3-oxidanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)pyrimidin-2-yl]oxybenzoate |
| Wiley ID | 1594306 |