8R6
Summary
| Name: | (2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid |
| Formula: | C22 H25 N5 O9 |
| Formal charge: | 0 |
| Formula weight: | 503.462 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H25N5O9/c1-12-14-6-5-13(25-26-23)8-17(14)36-22(35)15(12)9-18(28)24-7-3-2-4-16(21(33)34)27(10-19(29)30)11-20(31)32/h5-6,8,16H,2-4,7,9-11H2,1H3,(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | PXHFYCYQDOVEPO-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CC(=O)NCCCC[C@H](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-] |
| SMILES | CACTVS | 3.385 | CC1=C(CC(=O)NCCCC[CH](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(C(=O)Oc2c1ccc(c2)N=[N+]=[N-])CC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C(=O)Oc2c1ccc(c2)N=[N+]=[N-])CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O |
