FGX
Summary
| Name: | [(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium |
| Formula: | C28 H31 B N5 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 655.424 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H31BN5O9PS/c1-15(35)12-45-19-6-4-17(5-7-19)23(36)18-3-2-16-8-9-29(20(16)10-18)42-24-21(11-40-44(37,38)39)41-28(25(24)43-29)34-14-33-22-26(30)31-13-32-27(22)34/h2-7,10,13-14,21,23-25,28,36-39H,8-9,11-12H2,1H3,(H2,30,31,32)/t21-,23+,24-,25+,28+,29+/m0/s1 |
| InChIKey | InChI | 1.03 | YYNKFKBRIAWSCO-QTPLPVLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)CSc1ccc(cc1)[C@@H](O)c2ccc3CC[B-]4(O[C@H]5[C@H](CO[P+](O)(O)O)O[C@H]([C@@H]5O4)n6cnc7c(N)ncnc67)c3c2 |
| SMILES | CACTVS | 3.385 | CC(=O)CSc1ccc(cc1)[CH](O)c2ccc3CC[B-]4(O[CH]5[CH](CO[P+](O)(O)O)O[CH]([CH]5O4)n6cnc7c(N)ncnc67)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]12(CCc3c1cc(cc3)[C@@H](c4ccc(cc4)SCC(=O)C)O)O[C@H]5[C@@H](O[C@H]([C@@H]5O2)n6cnc7c6ncnc7N)CO[P+](O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]12(CCc3c1cc(cc3)C(c4ccc(cc4)SCC(=O)C)O)OC5C(OC(C5O2)n6cnc7c6ncnc7N)CO[P+](O)(O)O |
