A1IIT
Summary
| Name: | [(2R)-2-octanoyloxy-3-[oxidanyl-[(1S,2R,3S,4R,5R,6R)-2,4,5-tris(oxidanyl)-3,6-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate |
| Synonyms: | PI(2,5)P2 |
| Formula: | C25 H49 O19 P3 |
| Formal charge: | 0 |
| Formula weight: | 746.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-octanoyloxy-3-[oxidanyl-[(1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-2,4,5-tris(oxidanyl)-3,6-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-22(30)23(42-45(31,32)33)20(28)21(29)24(25)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23+,24-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | UKNJNTJYGDDGCJ-DDHCIDQLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O)OC(=O)CCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O[P](O)(O)=O)OC(=O)CCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC |
