A1JJ6
Summary
| Name: | 2-(3-(2-Methylpropoxy)phenylthiol)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-(2-methylpropoxy)phenyl]sulfanylpropanethioate |
| Formula: | C34 H52 N7 O18 P3 S2 |
| Formal charge: | 0 |
| Formula weight: | 1003.864 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-(2-methylpropoxy)phenyl]sulfanylpropanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H52N7O18P3S2/c1-19(2)14-54-21-7-6-8-22(13-21)64-20(3)33(46)63-12-11-36-24(42)9-10-37-31(45)28(44)34(4,5)16-56-62(52,53)59-61(50,51)55-15-23-27(58-60(47,48)49)26(43)32(57-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-8,13,17-20,23,26-28,32,43-44H,9-12,14-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t20-,23+,26-,27-,28+,32-/m1/s1 |
| InChIKey | InChI | 1.06 | OXTVWHSIJNCPLF-FVKQWVBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)COc1cccc(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)c1 |
| SMILES | CACTVS | 3.385 | CC(C)COc1cccc(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)c1 |
| 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)OCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)COc1cccc(c1)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 |
