FGV
Summary
| Name: | (1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[dihydrogen (phosphate)] |
| Synonyms: | D-myo-inositol-1,3,5-trisphosphate |
| Formula: | C6 H15 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 420.096 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 2.0.6 | [2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(O)C(OP(O)(O)=O)C(O)C(C1O)OP(=O)(O)O)OP(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6- |
| InChIKey | InChI | 1.03 | RURWIJNHQMXJDV-GBKPYZKPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](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](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O)O |
