NKX
Summary
| Name: | (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate |
| Formula: | C14 H20 N4 O12 S3 |
| Formal charge: | 0 |
| Formula weight: | 532.523 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate |
| OpenEye OEToolkits | 1.6.1 | [(2S)-2,3-dinitrooxypropyl] N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | [O-][N+](=O)OCC(O[N+]([O-])=O)COC(=O)N(C2c1cc(sc1S(=O)(=O)C(C2)C)S(=O)(=O)N)CC |
| SMILES_CANONICAL | CACTVS | 3.352 | CCN([C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[C@@H](CO[N+]([O-])=O)O[N+]([O-])=O |
| SMILES | CACTVS | 3.352 | CCN([CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[CH](CO[N+]([O-])=O)O[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCN([C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C)C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCN(C1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C14H20N4O12S3/c1-3-16(14(19)28-6-9(30-18(22)23)7-29-17(20)21)11-4-8(2)32(24,25)13-10(11)5-12(31-13)33(15,26)27/h5,8-9,11H,3-4,6-7H2,1-2H3,(H2,15,26,27)/t8-,9-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | RFISBOUXKIOATP-QXEWZRGKSA-N |
