VZ6
Summary
| Name: | 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-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[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one |
| Formula: | C21 H23 F2 N9 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 661.406 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-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[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H23F2N9O10P2/c22-11-8-1-9(31-6-30-14-19(31)27-5-28-20(14)33)15(11)41-44(36,37)39-3-10-16(42-43(34,35)38-2-8)12(23)21(40-10)32-7-29-13-17(24)25-4-26-18(13)32/h4-12,15-16,21H,1-3H2,(H,34,35)(H,36,37)(H2,24,25,26)(H,27,28,33)/t8-,9-,10-,11-,12-,15+,16-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | QBIOYLVMQXGNNG-PKISWWTFSA-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](CO[P](O)(=O)O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc67 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](CO[P](O)(=O)O[CH]4[CH]3F)C[CH]5n6cnc7C(=O)NC=Nc67 |
| 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](C[C@@H]([C@H]5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)O)F)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)O)F)N |
