81D
Summary
| Name: | (S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol |
| Synonyms: | [(1R,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate |
| Formula: | C20 H24 B Cl N6 O10 P |
| Formal charge: | -1 |
| Formula weight: | 585.677 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H24BClN6O10P/c22-9-1-2-10(33-4-3-29)14-13(9)11(5-23)36-21(14)37-16-12(6-34-39(30,31)32)35-20(17(16)38-21)28-8-27-15-18(24)25-7-26-19(15)28/h1-2,7-8,11-12,16-17,20,29H,3-6,23H2,(H2,24,25,26)(H2,30,31,32)/q-1/t11-,12-,16-,17-,20-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | YICHWMJUJYFTAX-RIMGRJFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H]1O[B-]2(O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16 |
| SMILES | CACTVS | 3.385 | NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCCO)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]12(c3c(ccc(c3C(O1)CN)Cl)OCCO)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O |
