4PT
Summary
| Name: | (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE |
| Synonyms: | DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE |
| Formula: | C17 H36 O22 P4 |
| Formal charge: | 0 |
| Formula weight: | 716.35 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate |
| OpenEye OEToolkits | 1.5.0 | [(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-[(1S)-1-hydroxybutoxy]propyl] butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC(O)O[C@H](COC(=O)CCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O |
| SMILES | CACTVS | 3.341 | CCCC(O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@@H](O)O[C@H](COC(=O)CCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | JPQZDANYJXWKKH-UASGXTILSA-N |
