| PDB CCD ID: | JLU |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C21 H25 F N10 O10 P2 |
| InChI: | InChI=1S/C21H25FN10O10P2/c22-12-15-11(40-20(12)32-7-27-13-16(23)25-5-26-17(13)32)4-39-43(34,35)41-10-2-9(1-8(10)3-38-44(36,37)42-15)31-6-28-14-18(31)29-21(24)30-19(14)33/h5-12,15,20H,1-4H2,(H,34,35)(H,36,37)(H2,23,25,26)(H3,24,29,30,33)/t8-,9-,10+,11-,12-,15-,20-/m1/s1 |
| InChIKey: | MBBQTFXWIHOYHK-HRPBTLETSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | NC1=NC(=O)c2ncn([CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4C3)n6cnc7c(N)ncnc67)c2N1 | | CACTVS 3.385 | NC1=NC(=O)c2ncn([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]4C3)n6cnc7c(N)ncnc67)c2N1 | | OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5CC(CC5COP(=O)(O4)O)n6cnc7c6NC(=NC7=O)N)O)F)N | | 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]5C[C@@H](C[C@@H]5COP(=O)(O4)O)n6cnc7c6NC(=NC7=O)N)O)F)N |
|
| Name: | 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R})-8-(6-aminopurin-9-yl)-9-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]-2-azanyl-3~{H}-purin-6-one |
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