9HV
Summary
| Name: | {2-[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]ethyl}phosphonic acid |
| Formula: | C14 H28 N O12 P |
| Formal charge: | 0 |
| Formula weight: | 433.345 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {2-[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]ethyl}phosphonic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(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(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-pyrrolidin-1-yl]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(N(CCP(O)(O)=O)C(CO)C(C1O)OC2C(O)C(C(C(CO)O2)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C14H28NO12P/c16-3-6-9(19)13(7(4-17)15(6)1-2-28(23,24)25)27-14-12(22)11(21)10(20)8(5-18)26-14/h6-14,16-22H,1-5H2,(H2,23,24,25)/t6-,7-,8-,9-,10-,11+,12-,13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | QLKUMDMMFYIFJS-IDWYSJKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)N(CC[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(CC[P](O)(O)=O)[CH]2CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C(CP(=O)(O)O)N1[C@@H]([C@H]([C@@H]([C@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(CP(=O)(O)O)N1C(C(C(C1CO)OC2C(C(C(C(O2)CO)O)O)O)O)CO |
