SFC
Summary
| Name: | (S)-IBUPROFENOYL-COENZYME A |
| Synonyms: | [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID |
| Formula: | C34 H53 N7 O17 P3 S |
| Formal charge: | 1 |
| Formula weight: | 956.808 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20S)-3,5,9-trihydroxy-8,8-dimethyl-20-[4-(2-methylpropyl)phenyl]-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-1-yl}tetrahydrofuran-2-yl]-7H-purin-9-ium (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)Cc1ccc(cc1)[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)[n+]3c[nH]c4c(N)ncnc34 |
| SMILES | CACTVS | 3.341 | CC(C)Cc1ccc(cc1)[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)[n+]3c[nH]c4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)Cc1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)[n+]3c[nH]c4c3ncnc4N)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)Cc1ccc(cc1)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)OP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H8,35,36,37,38,39,42,45,47,48,49,50,51,52,53)/p+1/t20-,23+,26+,27+,28-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | NXIKDQUQQHUCJH-MIXAKNBRSA-O |
