ARU
Summary
| Name: | 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine |
| Synonyms: | ARL 67156 |
| Formula: | C15 H24 Br2 N5 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 719.107 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | [dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CCN(CC)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.352 | CCN(CC)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCN(CC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(C(P(=O)(O)O)(Br)Br)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCN(CC)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H24Br2N5O12P3/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/t8-,10-,11-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | ILXFKEOLRYLPJG-IDTAVKCVSA-N |
