POQ
Summary
| Name: | BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHYDROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHATE |
| Formula: | C16 H33 O20 P3 |
| Formal charge: | 0 |
| Formula weight: | 638.343 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3R,4S,5S,6R)-6-({[{[(2S,3S,4S,5R,6R)-5-{[(R)-ethoxy(hydroxy)phosphoryl]oxy}-3,4,6-trihydroxytetrahydro-2H-pyran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}methyl)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl ethyl hydrogen (S)-phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4S,5S)-6-[[[(3S,4S,5R,6R)-5-(ethoxy-hydroxy-phosphoryl)oxy-3,4,6-trihydroxy-oxan-2-yl]methoxy-hydroxy-phosphoryl]oxymethyl]-2,4,5-trihydroxy-oxan-3-yl] ethyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(OCC)OC1C(O)C(O)C(OC1O)COP(=O)(O)OCC2OC(O)C(OP(=O)(O)OCC)C(O)C2O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCO[P@](O)(=O)O[C@H]1[C@H](O)O[C@@H](CO[P@@](O)(=O)OC[C@H]2O[C@@H](O)[C@H](O[P@](O)(=O)OCC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | CCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO[P](O)(=O)OC[CH]2O[CH](O)[CH](O[P](O)(=O)OCC)[CH](O)[CH]2O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCO[P@@](=O)(O)O[C@@H]1[C@H]([C@@H](C(O[C@H]1O)COP(=O)(O)OCC2[C@H]([C@@H]([C@H]([C@@H](O2)O)O[P@@](=O)(O)OCC)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOP(=O)(O)OC1C(C(C(OC1O)COP(=O)(O)OCC2C(C(C(C(O2)O)OP(=O)(O)OCC)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H33O20P3/c1-3-29-38(25,26)35-13-11(19)9(17)7(33-15(13)21)5-31-37(23,24)32-6-8-10(18)12(20)14(16(22)34-8)36-39(27,28)30-4-2/h7-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t7-,8?,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | QTCHWELPTUAUQX-ASCZGESISA-N |
