UJN
Summary
| Name: | [oxidanyl-[(2S,3R,5S,6S)-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid |
| Synonyms: | [oxidanyl-[(2~{S},3~{R},5~{S},6~{S})-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid |
| Formula: | C14 H26 O23 P6 |
| Formal charge: | 0 |
| Formula weight: | 748.185 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [oxidanyl-[(2~{S},3~{R},5~{S},6~{S})-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H26O23P6/c15-38(16,17)7-39(18,19)33-12-13(36-42(26,27)28)10(34-40(20,21)22)9(32-6-8-4-2-1-3-5-8)11(35-41(23,24)25)14(12)37-43(29,30)31/h1-5,9-14H,6-7H2,(H,18,19)(H2,15,16,17)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t9-,10-,11+,12-,13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | WTIJGFYHWWTXHU-BUCHIQEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC2[C@@H]([C@H](C([C@@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O |
