A1B7I
Summary
| Name: | N-[2-formamido-1-(phosphonooxy)ethylidene]-5-O-phosphono-beta-D-ribofuranosylamine |
| Formula: | C8 H16 N2 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 394.166 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[2-formamido-1-(phosphonooxy)ethylidene]-5-O-phosphono-beta-D-ribofuranosylamine |
| OpenEye OEToolkits | 3.1.0.0 | phosphono (1~{Z})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2-formamido-ethanimidate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1OC(/N=C(\OP(=O)(O)O)CNC=O)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C8H16N2O12P2/c11-3-9-1-5(22-24(17,18)19)10-8-7(13)6(12)4(21-8)2-20-23(14,15)16/h3-4,6-8,12-13H,1-2H2,(H,9,11)(H2,14,15,16)(H2,17,18,19)/b10-5-/t4-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.06 | CEBWTZKPDSCAMA-ONNCWVCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N=C(CNC=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N=C(CNC=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C([C@@H]1[C@H]([C@H]([C@@H](O1)/N=C(/CNC=O)\OP(=O)(O)O)O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C(C1C(C(C(O1)N=C(CNC=O)OP(=O)(O)O)O)O)OP(=O)(O)O |
