UKA
Summary
| Name: | 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide |
| Formula: | C40 H47 N11 O6 |
| Formal charge: | 0 |
| Formula weight: | 777.871 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC2CCN(c1ncccc1)CC2)NCCNC(=O)c3nc(c4ncn(c4n3)C5OC(C(=O)NCC)C(O)C5O)NCC(c6ccccc6)c7ccccc7 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7 |
| SMILES | CACTVS | 3.370 | CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCC(c4ccccc4)c5ccccc5)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3NCC(c4ccccc4)c5ccccc5)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7)O)O |
| InChI | InChI | 1.03 | InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1 |
| InChIKey | InChI | 1.03 | ZOTHAEBAWXWVID-HXEFRTELSA-N |
