VJ4
Summary
| Name: | 2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose |
| Formula: | C22 H44 N O11 P |
| Formal charge: | 0 |
| Formula weight: | 529.559 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-beta-D-glucopyranose |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},3~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5-phosphonooxy-oxan-3-yl]amino]-1-oxidanyl-undecan-3-yl] pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(CC(OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O)O)C1O)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C22H44NO11P/c1-3-5-7-8-9-10-11-15(32-18(26)12-6-4-2)13-17(25)23-19-20(27)21(34-35(29,30)31)16(14-24)33-22(19)28/h15-17,19-25,27-28H,3-14H2,1-2H3,(H2,29,30,31)/t15-,16-,17+,19-,20-,21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | IXXWGAPLUMTSOK-GHZJMGJXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC[C@H](C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O)OC(=O)CCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCC[CH](C[CH](O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC[C@H](C[C@@H](N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC(CC(NC1C(C(C(OC1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC |
