A1JJZ
Summary
| Name: | 2-(4-(2-(3-Trifluoromethylphenethoxy)phenylthiol)propanoyl-CoA |
| Synonyms: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-[4-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylpropanethioate |
| Formula: | C39 H51 F3 N7 O18 P3 S2 |
| Formal charge: | 0 |
| Formula weight: | 1119.905 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-[4-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylpropanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C39H51F3N7O18P3S2/c1-22(72-26-9-7-25(8-10-26)62-15-12-23-5-4-6-24(17-23)39(40,41)42)37(54)71-16-14-44-28(50)11-13-45-35(53)32(52)38(2,3)19-64-70(60,61)67-69(58,59)63-18-27-31(66-68(55,56)57)30(51)36(65-27)49-21-48-29-33(43)46-20-47-34(29)49/h4-10,17,20-22,27,30-32,36,51-52H,11-16,18-19H2,1-3H3,(H,44,50)(H,45,53)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)/t22-,27-,30-,31-,32+,36-/m1/s1 |
| InChIKey | InChI | 1.06 | HFVAVXPPKJIDGQ-IRGRYGCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Sc1ccc(OCCc2cccc(c2)C(F)(F)F)cc1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45 |
| SMILES | CACTVS | 3.385 | C[CH](Sc1ccc(OCCc2cccc(c2)C(F)(F)F)cc1)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)Sc4ccc(cc4)OCCc5cccc(c5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)Sc4ccc(cc4)OCCc5cccc(c5)C(F)(F)F |
