7I8
Summary
| Name: | DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate |
| Synonyms: | [(1R,2S,3R,4S,5S,6R)-2,4-bis(oxidanyl)-3,6-diphosphonooxy-5-(phosphonooxymethyl)cyclohexyl] dihydrogen phosphate |
| Formula: | C7 H18 O18 P4 |
| Formal charge: | 0 |
| Formula weight: | 514.102 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-2,4-bis(oxidanyl)-3,6-diphosphonooxy-5-(phosphonooxymethyl)cyclohexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C7H18O18P4/c8-3-2(1-22-26(10,11)12)5(23-27(13,14)15)7(25-29(19,20)21)4(9)6(3)24-28(16,17)18/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/t2-,3-,4-,5+,6+,7+/m0/s1 |
| InChIKey | InChI | 1.06 | BQHPCPJMCBCUNO-YQHQLQMSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O |
