A1EKQ
Summary
| Name: | (S)-N-((2R,3S,3a'R,4R,11'S)-3-((2-amino-6-oxo-1,6-dihydro-7H-purin-7-yl)methyl)-3,7',11'-trihydroxy-5',8'-dioxo-3a',4,5,5',8',9',10',11'-octahydro-3H,3'H-spiro[furan-2,2'-furo[2,3,4-de]naphtho[2,3-h]chromen]-4-yl)-1-methylpiperidine-2-carboxamide |
| Formula: | C34 H35 N7 O10 |
| Formal charge: | 0 |
| Formula weight: | 701.683 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H35N7O10/c1-40-7-3-2-4-18(40)29(45)37-22-11-49-34(33(22,48)12-41-13-36-28-25(41)30(46)39-32(35)38-28)10-21-24-17(31(47)50-21)8-14-15(27(24)51-34)9-16-19(42)5-6-20(43)23(16)26(14)44/h8-9,13,18-19,21-22,42,44,48H,2-7,10-12H2,1H3,(H,37,45)(H3,35,38,39,46)/t18-,19-,21+,22+,33-,34+/m0/s1 |
| InChIKey | InChI | 1.06 | ZAMAXRNPOZTYRK-LMJWNRSFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCCC[C@H]1C(=O)N[C@@H]2CO[C@@]3(C[C@H]4OC(=O)c5cc6c(O)c7C(=O)CC[C@H](O)c7cc6c(O3)c45)[C@]2(O)Cn8cnc9NC(=NC(=O)c89)N |
| SMILES | CACTVS | 3.385 | CN1CCCC[CH]1C(=O)N[CH]2CO[C]3(C[CH]4OC(=O)c5cc6c(O)c7C(=O)CC[CH](O)c7cc6c(O3)c45)[C]2(O)Cn8cnc9NC(=NC(=O)c89)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCCC[C@H]1C(=O)N[C@@H]2CO[C@]3([C@@]2(Cn4cnc5c4C(=O)N=C(N5)N)O)C[C@@H]6c7c(cc8c(c7O3)cc9c(c8O)C(=O)CC[C@@H]9O)C(=O)O6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCCCC1C(=O)NC2COC3(C2(Cn4cnc5c4C(=O)N=C(N5)N)O)CC6c7c(cc8c(c7O3)cc9c(c8O)C(=O)CCC9O)C(=O)O6 |
