53M
Summary
| Name: | (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one |
| Formula: | C17 H18 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 374.348 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one |
| OpenEye OEToolkits | 1.9.2 | (2R,4S,4aS)-2,4-dimethyl-8-nitro-4',6'-bis(oxidanyl)spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2'-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C21C4(Cc3c(N1CC(OC2C)C)ccc([N+]([O-])=O)c3)C(=NC(=O)N=C4O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 |
| InChIKey | InChI | 1.03 | DJZPHYIXNUOVJU-VYUIOLGVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=NC(=O)N=C3O)O |
| SMILES | CACTVS | 3.385 | C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=NC(=O)N=C3O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1CN2c3ccc(cc3CC4([C@H]2[C@@H](O1)C)C(=NC(=O)N=C4O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=NC(=O)N=C4O)O)[N+](=O)[O-] |
