| PDB CCD ID: | K1L |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C21 H24 F N9 O11 P2 |
| InChI: | InChI=1S/C21H24FN9O11P2/c22-11-16-10(40-21(11)31-7-28-12-17(23)24-4-25-18(12)31)3-39-44(36,37)41-15-8(2-38-43(34,35)42-16)1-9(14(15)32)30-6-29-13-19(30)26-5-27-20(13)33/h4-11,14-16,21,32H,1-3H2,(H,34,35)(H,36,37)(H2,23,24,25)(H,26,27,33)/t8-,9-,10-,11-,14+,15-,16-,21-/m1/s1 |
| InChIKey: | SOEFHQXFHXZBEJ-FAWVPDCCSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](C[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7C(=O)N=CNc67 | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](C[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7C(=O)N=CNc67 | | OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5O)n6cnc7c6NC=NC7=O)COP(=O)(O4)O)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]5[C@H](C[C@H]([C@@H]5O)n6cnc7c6NC=NC7=O)COP(=O)(O4)O)O)F)N |
|
| Name: | 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(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]-3~{H}-purin-6-one |
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