1NT
Summary
| Name: | (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHONOOXY)OCTANOIC ACID |
| Formula: | C8 H18 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 416.167 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4R,5R,6R,7R)-2,4,5,6,7-pentahydroxy-2,8-bis(phosphonooxy)octanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,4R,5R,6R,7R)-2,4,5,6,7-pentahydroxy-2,8-diphosphonooxy-octanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC(O)C(O)C(O)C(O)CC(O)(OP(=O)(O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[C@@](O)(O[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[C](O)(O[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[C@@](C(=O)O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(C(=O)O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H18O15P2/c9-3(1-8(15,7(13)14)23-25(19,20)21)5(11)6(12)4(10)2-22-24(16,17)18/h3-6,9-12,15H,1-2H2,(H,13,14)(H2,16,17,18)(H2,19,20,21)/t3-,4-,5-,6-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | FGVVFQVXYXTAAW-HXUQBWEZSA-N |
