PGI
Summary
| Name: | (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL |
| Formula: | C16 H21 N2 O4 |
| Formal charge: | 1 |
| Formula weight: | 305.349 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium |
| OpenEye OEToolkits | 1.5.0 | (5R,6R,7S,8S)-5-(hydroxymethyl)-2-phenethyl-5,6,7,8-tetrahydro-1H-imidazo[2,1-f]pyridin-4-ium-6,7,8-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OCC2[n+]1cc(nc1C(O)C(O)C2O)CCc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CCc3ccccc3)c[n+]12 |
| SMILES | CACTVS | 3.341 | OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(CCc3ccccc3)c[n+]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCc2c[n+]3c([nH]2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCc2c[n+]3c([nH]2)C(C(C(C3CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2/p+1/t12-,13-,14+,15-/m1/s1 |
| InChIKey | InChI | 1.03 | MLRMIFDEZCZOAE-APIJFGDWSA-O |
