WMJ
Summary
| Name: | 1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophenyl)urea |
| Formula: | C17 H19 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 405.362 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2',5'-dideoxy-5'-{[(4-nitrophenyl)carbamoyl]amino}-3,4-dihydrothymidine |
| OpenEye OEToolkits | 1.9.2 | 1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophenyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1ccc(cc1)NC(=O)NCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C17H19N5O7/c1-9-8-21(17(26)20-15(9)24)14-6-12(23)13(29-14)7-18-16(25)19-10-2-4-11(5-3-10)22(27)28/h2-5,8,12-14,23H,6-7H2,1H3,(H2,18,19,25)(H,20,24,26)/t12-,13+,14-/m0/s1 |
| InChIKey | InChI | 1.03 | GGXGAHUHZPSFRR-MJBXVCDLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-])O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-])O |
