PAJ
Summary
| Name: | PANTOYL ADENYLATE |
| Formula: | C16 H24 N5 O10 P |
| Formal charge: | 0 |
| Formula weight: | 477.363 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(R)-{[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]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] (2R)-2,4-dihydroxy-3,3-dimethyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(CO)[C@@H](O)C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CC(C)(CO)[CH](O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(CO)[C@H](C(=O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(CO)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | GDPVENOGSVMRJL-FSRKKXLISA-N |
