9KJ
Summary
| Name: | {[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid |
| Synonyms: | {[(2R,3R,4R,5R)-3-(alpha-D-glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid {[(2R,3R,4R,5R)-3-(D-glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid; {[(2R,3R,4R,5R)-3-(glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid |
| Formula: | C13 H26 N O12 P |
| Formal charge: | 0 |
| Formula weight: | 419.319 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{R},4~{R},5~{R})-2,5-bis(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxida nyl)oxan-2-yl]oxy-4-oxidanyl-pyrrolidin-1-yl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C2C(OC1C(O)C(C(C(CO)O1)O)O)C(C(N2CP(=O)(O)O)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H26NO12P/c15-1-5-8(18)12(6(2-16)14(5)4-27(22,23)24)26-13-11(21)10(20)9(19)7(3-17)25-13/h5-13,15-21H,1-4H2,(H2,22,23,24)/t5-,6-,7-,8-,9-,10+,11-,12-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | QVTCDBMCRXGRKE-DFIZWEOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)N(C[P](O)(O)=O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)N(C[P](O)(O)=O)[CH]2CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C([C@@H]1[C@H]([C@@H]([C@H](N1CP(=O)(O)O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C1C(C(C(N1CP(=O)(O)O)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O |
