K33
Summary
| Name: | 2,3-dideoxy-6-O-[2-deoxy-4-O-phosphono-2-(tetradecanoylamino)-alpha-L-gulopyranosyl]-1-O-phosphono-beta-D-threo-hexopyranose |
| Formula: | C26 H51 N O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 679.628 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,3-dideoxy-6-O-[2-deoxy-4-O-phosphono-2-(tetradecanoylamino)-alpha-L-gulopyranosyl]-1-O-phosphono-beta-D-threo-hexopyranose |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S},4~{R},5~{S},6~{R})-2-(hydroxymethyl)-4-oxidanyl-6-[[(2~{R},3~{R},6~{S})-3-oxidanyl-6-phosphonooxy-oxan-2-yl]methoxy]-5-(tetradecanoylamino)oxan-3-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OC1CCC(O)C(COC2OC(CO)C(OP(=O)(O)O)C(O)C2NC(=O)CCCCCCCCCCCCC)O1 |
| InChI | InChI | 1.03 | InChI=1S/C26H51NO15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(30)27-23-24(31)25(42-44(35,36)37)19(16-28)40-26(23)38-17-20-18(29)14-15-22(39-20)41-43(32,33)34/h18-20,22-26,28-29,31H,2-17H2,1H3,(H,27,30)(H2,32,33,34)(H2,35,36,37)/t18-,19+,20-,22+,23+,24-,25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | RLOUQIAPEYIPKB-RYYOIEMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@H](CO)O[C@H]1OC[C@H]2O[C@H](CC[C@H]2O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](CO)O[CH]1OC[CH]2O[CH](CC[CH]2O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@H]1OC[C@@H]2[C@@H](CC[C@@H](O2)OP(=O)(O)O)O)CO)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OCC2C(CCC(O2)OP(=O)(O)O)O)CO)OP(=O)(O)O)O |
