8B4
Summary
| Name: | (1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol |
| Formula: | C11 H16 F N5 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 443.219 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{R},4~{R},5~{S})-5-(4-azanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2nc1c(ncnn1c2C3C(F)(C)C(O)C(O3)COP(OP(O)(O)=O)(O)=O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H16FN5O9P2/c1-11(12)7(18)6(3-24-28(22,23)26-27(19,20)21)25-8(11)5-2-14-10-9(13)15-4-16-17(5)10/h2,4,6-8,18H,3H2,1H3,(H,22,23)(H2,13,15,16)(H2,19,20,21)/t6-,7-,8+,11-/m1/s1 |
| InChIKey | InChI | 1.03 | ITUZUOFEWXEZBP-HGIWHZBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]1c2cnc3n2ncnc3N |
| SMILES | CACTVS | 3.385 | C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]1c2cnc3n2ncnc3N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@]1([C@@H](O[C@@H]([C@H]1O)COP(=O)(O)OP(=O)(O)O)c2cnc3n2ncnc3N)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C(OC(C1O)COP(=O)(O)OP(=O)(O)O)c2cnc3n2ncnc3N)F |
