KYG
Summary
| Name: | (1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)] |
| Formula: | C9 H21 O17 P3 |
| Formal charge: | 0 |
| Formula weight: | 494.174 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-2,3-bis(oxidanyl)propyl] [(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(OCC(CO)O)(=O)OC1C(O)C(C(C(C1O)O)OP(O)(O)=O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H21O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h3-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t3-,4+,5-,6-,7+,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | VQSJAWPFQCXIOB-BYMOGYCESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](O)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O)O |
