A1C49
Summary
| Name: | [[(2~{R},3~{R},4~{R},5~{S})-5-(5-aminocarbonyl-6-azanyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Formula: | C11 H17 F N3 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 527.184 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | [[(2~{R},3~{R},4~{R},5~{S})-5-(5-aminocarbonyl-6-azanyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H17FN3O14P3/c12-6-7(16)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-8(6)3-1-4(10(14)17)9(13)15-11(3)18/h1,5-8,16H,2H2,(H2,14,17)(H,22,23)(H,24,25)(H3,13,15,18)(H2,19,20,21)/t5-,6-,7-,8+/m1/s1 |
| InChIKey | InChI | 1.06 | VMVDQAFLFWGRAL-XUTVFYLZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C1=C(N)NC(=O)C(=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2F |
| SMILES | CACTVS | 3.385 | NC(=O)C1=C(N)NC(=O)C(=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1=C(C(=O)NC(=C1C(=O)N)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1=C(C(=O)NC(=C1C(=O)N)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F |
