A1JJY
Summary
| Name: | 2-(4-(2-Phenylethoxy)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-phenylethoxy)phenyl]sulfanylpropanethioate |
| Formula: | C38 H52 N7 O18 P3 S2 |
| Formal charge: | 0 |
| Formula weight: | 1051.907 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-phenylethoxy)phenyl]sulfanylpropanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C38H52N7O18P3S2/c1-23(68-26-11-9-25(10-12-26)58-17-14-24-7-5-4-6-8-24)37(50)67-18-16-40-28(46)13-15-41-35(49)32(48)38(2,3)20-60-66(56,57)63-65(54,55)59-19-27-31(62-64(51,52)53)30(47)36(61-27)45-22-44-29-33(39)42-21-43-34(29)45/h4-12,21-23,27,30-32,36,47-48H,13-20H2,1-3H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t23-,27-,30-,31-,32+,36-/m1/s1 |
| InChIKey | InChI | 1.06 | RYPJCXSQNCGCEY-JUIOOPGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Sc1ccc(OCCc2ccccc2)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(OCCc2ccccc2)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)OCCc5ccccc5 |
| 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)OCCc5ccccc5 |
