ITP
Summary
| Name: | PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER |
| Synonyms: | INOSITOL 1,3-BISPHOSPHATE |
| Formula: | C6 H14 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 340.116 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2s,3S,4R,5s,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 1.5.0 | [(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6- |
| InChIKey | InChI | 1.03 | PUVHMWJJTITUGO-FICORBCRSA-N |
