IR8
Summary
| Name: | [(2R,3S,4R,5R)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)] |
| Formula: | C6 H15 N O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 323.132 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3R,4S,5R)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)pyrrolidin-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC1NC(COP(O)(O)=O)C(C1O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | JDMJAXIARMVOFV-KAZBKCHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)N[C@@H]1CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](CO[P](O)(O)=O)N[CH]1CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C([C@@H]1[C@H]([C@H]([C@H](N1)COP(=O)(O)O)O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C1C(C(C(N1)COP(=O)(O)O)O)O)OP(=O)(O)O |
