4JA
Summary
| Name: | (2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate |
| Synonyms: | (2S)-3-[(6-deoxy-beta-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate (2S)-3-[(6-deoxy-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate; (2S)-3-[(6-deoxy-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate |
| Formula: | C9 H19 O10 P |
| Formal charge: | 0 |
| Formula weight: | 318.215 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(2S)-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-propyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(OCC(COC1OC(C(O)C(O)C1O)C)O)(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | MDUJBTMCZXACIH-LTUMISQWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](OC[CH](O)CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](COP(=O)(O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(C(O1)OCC(COP(=O)(O)O)O)O)O)O |
