A1JJ7
Summary
| Name: | 2-(3-(3-Methoxybenzyloxy)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-[3-[(3-methoxyphenyl)methoxy]phenyl]sulfanylpropanethioate |
| Formula: | C38 H52 N7 O19 P3 S2 |
| Formal charge: | 0 |
| Formula weight: | 1067.906 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-[3-[(3-methoxyphenyl)methoxy]phenyl]sulfanylpropanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C38H52N7O19P3S2/c1-22(69-26-10-6-9-25(16-26)59-17-23-7-5-8-24(15-23)58-4)37(50)68-14-13-40-28(46)11-12-41-35(49)32(48)38(2,3)19-61-67(56,57)64-66(54,55)60-18-27-31(63-65(51,52)53)30(47)36(62-27)45-21-44-29-33(39)42-20-43-34(29)45/h5-10,15-16,20-22,27,30-32,36,47-48H,11-14,17-19H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t22-,27-,30-,31-,32+,36-/m1/s1 |
| InChIKey | InChI | 1.06 | UUYTUSKOMMITTJ-IRGRYGCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(COc2cccc(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]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)c2)c1 |
| SMILES | CACTVS | 3.385 | COc1cccc(COc2cccc(S[CH](C)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)c2)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)OCc5cccc(c5)OC |
| 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)OCc5cccc(c5)OC |
