574
Summary
| Name: | [(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite |
| Formula: | C18 H22 B N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 492.187 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite |
| OpenEye OEToolkits | 1.7.6 | [(3aR,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-[2-[(1S)-2-azanyl-1-oxidanyl-ethyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O1B(OC4C1C(OC4n2c3ncnc(N)c3nc2)COP(O)O)c5ccccc5C(O)CN |
| InChI | InChI | 1.03 | InChI=1S/C18H22BN6O7P/c20-5-11(26)9-3-1-2-4-10(9)19-31-14-12(6-29-33(27)28)30-18(15(14)32-19)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H2,21,22,23)/t11-,12-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | ZBTZRXPTMKSTOB-AJKMGBEJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC[C@@H](O)c1ccccc1B2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45 |
| SMILES | CACTVS | 3.370 | NC[CH](O)c1ccccc1B2O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)c5ccccc5[C@@H](CN)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)c5ccccc5C(CN)O |
