A1IY9
Summary
| Name: | (S)-Fenoprofenoyl-CoA |
| Synonyms: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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~{S})-2-(3-phenoxyphenyl)propanethioate |
| Formula: | C36 H48 N7 O18 P3 S |
| Formal charge: | 0 |
| Formula weight: | 991.789 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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~{S})-2-(3-phenoxyphenyl)propanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H48N7O18P3S/c1-21(22-8-7-11-24(16-22)58-23-9-5-4-6-10-23)35(48)65-15-14-38-26(44)12-13-39-33(47)30(46)36(2,3)18-57-64(54,55)61-63(52,53)56-17-25-29(60-62(49,50)51)28(45)34(59-25)43-20-42-27-31(37)40-19-41-32(27)43/h4-11,16,19-21,25,28-30,34,45-46H,12-15,17-18H2,1-3H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t21-,25-,28+,29+,30-,34+/m0/s1 |
| InChIKey | InChI | 1.06 | OTTFNKHXEHYZEJ-KRDHYROXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(Oc5ccccc5)c4 |
| SMILES | CACTVS | 3.385 | C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(Oc5ccccc5)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc(c1)Oc2ccccc2)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc(c1)Oc2ccccc2)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O |
