K1C
Summary
| Name: | 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
| Formula: | C21 H24 F2 N10 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 660.421 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H24F2N10O9P2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-38-43(34,35)42-16-10(3-39-44(36,37)41-15(8)11)40-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,35)(H,36,37)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | VVYHCAAXASVXER-PBMJJGOWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]4COP(=O)(O[C@@H]5[C@@H](COP(=O)(O[C@H]4[C@H]3F)O)O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(COP(=O)(OC4C3F)O)OC(C5F)n6cnc7c6ncnc7N)O)N |
