5MM
Summary
| Name: | 2-O-methyl-1,6-di-O-phosphono-D-mannitol |
| Formula: | C7 H18 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 356.158 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-O-methyl-1,6-di-O-phosphono-D-mannitol |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,4R,5R)-2-methoxy-3,4,5-tris(oxidanyl)-6-phosphonooxy-hexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC(OC)C(O)C(O)C(O)COP(=O)(O)O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H18O12P2/c1-17-5(3-19-21(14,15)16)7(10)6(9)4(8)2-18-20(11,12)13/h4-10H,2-3H2,1H3,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | QXWUAOXRWVSNDB-DBRKOABJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CO[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CO[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | COC(COP(=O)(O)O)C(C(C(COP(=O)(O)O)O)O)O |
