M8T
Summary
| Name: | 2'-fluoro-,3',3'-c-di-AMP |
| Formula: | C20 H22 F2 N10 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 662.394 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~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H22F2N10O10P2/c21-9-13-7(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | LMPBRGUYJGJYOI-QPMBAPTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[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]3O[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]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)O)F)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5F)n6cnc7c6ncnc7N)O)F)N |
