OGN
Summary
| Name: | [(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate |
| Synonyms: | Gal-PUGNAc |
| Formula: | C15 H19 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 353.327 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2Z,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.2 | [(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12+,13-/m1/s1 |
| InChIKey | InChI | 1.03 | PBLNJFVQMUMOJY-UYZOWNTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H]\1[C@@H](O)[C@@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(=O)N[C@@H]\1[C@H]([C@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O |
