BMG
Summary
| Name: | (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-meth yl-4,5-dihydro-1H-pyrrole-2-carboxylate |
| Synonyms: | (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate |
| Formula: | C15 H20 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 352.409 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate |
| OpenEye OEToolkits | 1.5.0 | (4R,5S)-3-[[(6R)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-8-ium-6-yl]sulfanyl]-5-[(2S,3R)-3-hydroxy-1-oxo-butan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CC(C(O)C)C3NC(C([O-])=O)=C(SC2C[n+]1cncn1C2)C3C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C([O-])=O |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3cnc[n+]3C2)C(=O)[O-])[C@H](C=O)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(=O)[O-])C(C=O)C(C)O |
| InChI | InChI | 1.03 | InChI=1S/C15H20N4O4S/c1-8-12(11(5-20)9(2)21)17-13(15(22)23)14(8)24-10-3-18-6-16-7-19(18)4-10/h5-12,17,21H,3-4H2,1-2H3/t8-,9-,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | FXUMZXFCLFWWAR-CNVPUSNMSA-N |
