MT5
Summary
| Name: | N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM |
| Formula: | C15 H30 N3 O4 |
| Formal charge: | 1 |
| Formula weight: | 316.416 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(3E,5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydroimidazo[1,5-a]pyridin-3(2H)-ylidene]octan-1-aminium |
| OpenEye OEToolkits | 1.6.1 | (E)-[(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-imidazo[5,1-f]pyridin-3-ylidene]-octyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC2C1N(C(/NC1)=[NH+]\CCCCCCCC)C(O)C(O)C2O |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCCCCC[NH+]=C1NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12 |
| SMILES | CACTVS | 3.352 | CCCCCCCC[NH+]=C1NC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCCCCCCC\[NH+]=C\1/NC[C@H]2N1[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCCCCCCC[NH+]=C1NCC2N1C(C(C(C2O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-8-16-15-17-9-10-11(19)12(20)13(21)14(22)18(10)15/h10-14,19-22H,2-9H2,1H3,(H,16,17)/p+1/t10-,11-,12+,13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | DGGJYTDCPYQDLL-RKQHYHRCSA-O |
