3I2
Summary
| Name: | D-3-deoxy-myo-inositol 1,4,6-trisphosphate |
| Synonyms: | [(1R,2S,3R,4R,5R)-2,5-bis(oxidanyl)-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate |
| Formula: | C6 H15 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 404.096 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{S},3~{R},4~{R},5~{R})-2,5-bis(oxidanyl)-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4+,5-,6-/m1/s1 |
| InChIKey | InChI | 1.06 | GHYKQXTYUPPQMF-VFUOTHLCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O |
