LAQ
Summary
| Name: | 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(HYDROXY)PHOSPHORYL]ADENOSINE |
| Synonyms: | LIPOYL-AMP |
| Formula: | C18 H26 N5 O8 P S2 |
| Formal charge: | 0 |
| Formula weight: | 535.532 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(R)-({5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}oxy)(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 5-[(3R)-1,2-dithiolan-3-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OC(=O)CCCCC4SSCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)OC(=O)CCCC[C@@H]4CCSS4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCC[CH]4CCSS4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@@H]4CCSS4)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCC4CCSS4)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | QWEGOCJRZOKSOE-ADUAKINBSA-N |
