A52
Summary
| Name: | 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine |
| Formula: | C20 H23 B N6 O9 P |
| Formal charge: | -3 |
| Formula weight: | 533.216 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H25BN6O9P/c1-2-31-11-5-3-4-10-12(6-22)34-21(14(10)11)35-16-13(7-32-37(28,29)30)33-20(17(16)36-21)27-9-26-15-18(23)24-8-25-19(15)27/h3-5,8-9,12-13,16-17,20H,2,6-7,22H2,1H3,(H2,23,24,25)(H2,28,29,30)/q-1/p-2/t12-,13-,16-,17-,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | WLOBNXOMDQETEC-IMBSHPNCSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cccc2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12 |
| SMILES | CACTVS | 3.385 | CCOc1cccc2[CH](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [B-]12(c3c(cccc3OCC)[C@H](O1)CN)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | [B-]12(c3c(cccc3OCC)C(O1)CN)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-] |
