A2H
Summary
| Name: | 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine |
| Formula: | C20 H22 B Cl N6 O9 P |
| Formal charge: | -3 |
| Formula weight: | 567.661 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)-5'-chloranyl-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/C20H24BClN6O9P/c1-2-32-10-4-3-9(22)13-11(5-23)35-21(14(10)13)36-16-12(6-33-38(29,30)31)34-20(17(16)37-21)28-8-27-15-18(24)25-7-26-19(15)28/h3-4,7-8,11-12,16-17,20H,2,5-6,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/q-1/p-2/t11-,12-,16-,17-,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | QVHGEDIRODVXDV-RIMGRJFKSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccc(Cl)c2[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 | CCOc1ccc(Cl)c2[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(ccc(c3[C@H](O1)CN)Cl)OCC)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(ccc(c3C(O1)CN)Cl)OCC)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-] |
