ZOW
Summary
| Name: | (1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)] |
| Formula: | C6 H18 O24 P6 |
| Formal charge: | 0 |
| Formula weight: | 660.035 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)] |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-2,3-bis(oxidanyl)-4-[oxidanyl(phosphonooxy)phosphoryl]oxy-5,6-diphosphonooxy-cyclohexyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(O)OC1C(OP(=O)(O)OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)OP(=O)(O)O)C1OP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C6H18O24P6/c7-1-2(8)4(28-36(23,24)30-34(18,19)20)6(26-32(12,13)14)5(25-31(9,10)11)3(1)27-35(21,22)29-33(15,16)17/h1-8H,(H,21,22)(H,23,24)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m0/s1 |
| InChIKey | InChI | 1.06 | YTZCXAMBYZGQAA-VTJCEZEHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@H](O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1(C(C(C(C(C1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)O |
