GIH
Summary
| Name: | (2~{S},3~{S})-3-[[5-dimethoxyphosphoryl-4-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid |
| Formula: | C22 H25 F N5 O5 P |
| Formal charge: | 0 |
| Formula weight: | 489.437 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-3-[[5-dimethoxyphosphoryl-4-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H25FN5O5P/c1-32-34(31,33-2)16-10-26-22(27-18-12-5-3-11(4-6-12)17(18)21(29)30)28-19(16)15-9-25-20-14(15)7-13(23)8-24-20/h7-12,17-18H,3-6H2,1-2H3,(H,24,25)(H,29,30)(H,26,27,28)/t11-,12+,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | HZZFRSXJRJLLCP-CMKMFDCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[P](=O)(OC)c1cnc(N[C@H]2C3CCC(CC3)[C@@H]2C(O)=O)nc1c4c[nH]c5ncc(F)cc45 |
| SMILES | CACTVS | 3.385 | CO[P](=O)(OC)c1cnc(N[CH]2C3CCC(CC3)[CH]2C(O)=O)nc1c4c[nH]c5ncc(F)cc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COP(=O)(c1cnc(nc1c2c[nH]c3c2cc(cn3)F)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COP(=O)(c1cnc(nc1c2c[nH]c3c2cc(cn3)F)NC4C5CCC(C4C(=O)O)CC5)OC |
