9DX
Summary
| Name: | (2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid |
| Formula: | C11 H17 N O7 |
| Formal charge: | 0 |
| Formula weight: | 275.255 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CC2(OC1C(OCCC1O)C2)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](C[C@@]1(C[C@H]2OCC[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](C[C]1(C[CH]2OCC[CH](O)[CH]2O1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1CO[C@@H]2C[C@](O[C@@H]2[C@@H]1O)(C[C@@H](C(=O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1COC2CC(OC2C1O)(CC(C(=O)O)N)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | KHYCZTHJICFSLU-XMURUDDGSA-N |
