4IP
Summary
| Name: | INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE |
| Formula: | C6 H16 O18 P4 |
| Formal charge: | 0 |
| Formula weight: | 500.075 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3S,4S,5S,6S)-4,6-dihydroxycyclohexane-1,2,3,5-tetrayl tetrakis[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 1.7.6 | [(1S,2S,4S,5R)-2,4-bis(oxidanyl)-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1 |
| InChIKey | InChI | 1.03 | CIPFCGZLFXVXBG-CNWJWELYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O |
