VPU
Summary
| Name: | [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate |
| Synonyms: | N-Valeryl-PUGNAc |
| Formula: | C18 H25 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 395.407 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]pentanamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)CCCC)Nc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2 |
| SMILES | CACTVS | 3.341 | CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | NUNQIQQEEPOGDJ-JDOAOKHLSA-N |
