A1JJV
Summary
| Name: | 2-((3-(benzyloxy)phenyl)thio)propanoyl-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~{R})-2-(3-phenylmethoxyphenyl)sulfanylpropanethioate |
| Formula: | C37 H50 N7 O18 P3 S2 |
| Formal charge: | 0 |
| Formula weight: | 1037.88 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~{R})-2-(3-phenylmethoxyphenyl)sulfanylpropanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H50N7O18P3S2/c1-22(67-25-11-7-10-24(16-25)57-17-23-8-5-4-6-9-23)36(49)66-15-14-39-27(45)12-13-40-34(48)31(47)37(2,3)19-59-65(55,56)62-64(53,54)58-18-26-30(61-63(50,51)52)29(46)35(60-26)44-21-43-28-32(38)41-20-42-33(28)44/h4-11,16,20-22,26,29-31,35,46-47H,12-15,17-19H2,1-3H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t22-,26+,29-,30-,31+,35-/m1/s1 |
| InChIKey | InChI | 1.06 | XBCPYKSQABTJSY-FNDVGQCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Sc1cccc(OCc2ccccc2)c1)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](Sc1cccc(OCc2ccccc2)c1)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)Sc4cccc(c4)OCc5ccccc5 |
| 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)Sc4cccc(c4)OCc5ccccc5 |
