2OV
Summary
| Name: | (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)] |
| Formula: | C20 H28 O18 P4 |
| Formal charge: | 0 |
| Formula weight: | 680.321 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 1.7.6 | [(1R,3S,4S,6R)-2,5-bis(phenylmethoxy)-3,4,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+ |
| InChIKey | InChI | 1.03 | ZTUVPCVFCISGDF-YUNYCSSDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](OCc3ccccc3)[C@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)O[CH]1[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc3ccccc3)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=O)(O)O |
