3PI
Summary
| Name: | (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE |
| Formula: | C17 H35 O19 P3 |
| Formal charge: | 0 |
| Formula weight: | 636.37 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R)-2-{[(1R)-1-hydroxybutyl]oxy}-1-({[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}methyl)ethyl butanoate |
| OpenEye OEToolkits | 1.5.0 | [(2R)-1-[(1R)-1-hydroxybutoxy]-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC)COC(O)CCC)C1O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC[C@H](O)OC[C@H](CO[P@@](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC |
| SMILES | CACTVS | 3.341 | CCC[CH](O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@H](O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC |
| InChI | InChI | 1.03 | InChI=1S/C17H35O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9-10,12-18,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,10-,12-,13-,14-,15-,16+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | SEWBGVDZVBOXHU-DSHZNZJQSA-N |
