A1JJ2
Summary
| Name: | 2-(4-Pentyloxyphenylthio)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-pentoxyphenyl)sulfanylpropanethioate |
| Formula: | C35 H54 N7 O18 P3 S2 |
| Formal charge: | 0 |
| Formula weight: | 1017.891 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-pentoxyphenyl)sulfanylpropanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H54N7O18P3S2/c1-5-6-7-15-55-22-8-10-23(11-9-22)65-21(2)34(47)64-16-14-37-25(43)12-13-38-32(46)29(45)35(3,4)18-57-63(53,54)60-62(51,52)56-17-24-28(59-61(48,49)50)27(44)33(58-24)42-20-41-26-30(36)39-19-40-31(26)42/h8-11,19-21,24,27-29,33,44-45H,5-7,12-18H2,1-4H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t21-,24-,27-,28-,29+,33-/m1/s1 |
| InChIKey | InChI | 1.06 | RAFSCAJGNPCHPW-XQMLKHOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCOc1ccc(S[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1 |
| SMILES | CACTVS | 3.385 | CCCCCOc1ccc(S[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCOc1ccc(cc1)S[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCOc1ccc(cc1)SC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O |
