N79
Summary
| Name: | [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)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 dihydrogen phosphate |
| Formula: | C17 H18 B N5 O8 P |
| Formal charge: | -1 |
| Formula weight: | 462.138 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.2 | [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)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 dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H18BN5O8P/c19-15-12-16(21-7-20-15)23(8-22-12)17-14-13(11(29-17)6-28-32(24,25)26)30-18(31-14)10-4-2-1-3-9(10)5-27-18/h1-4,7-8,11,13-14,17H,5-6H2,(H2,19,20,21)(H2,24,25,26)/q-1/t11-,13-,14-,17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | WVTCQRMVQMUXKS-LBTDBDNISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6ccccc56)O[C@@H]34 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6ccccc56)O[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [B-]12(c3ccccc3CO1)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | [B-]12(c3ccccc3CO1)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O |
