A9Z
Summary
| Name: | 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate) |
| Formula: | C14 H19 N8 O6 P |
| Formal charge: | 0 |
| Formula weight: | 426.324 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(4-ethyl-1,2,3-triazol-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(n3nnc(c3)CC)C4O |
| InChI | InChI | 1.03 | InChI=1S/C14H19N8O6P/c1-2-7-3-22(20-19-7)10-11(23)8(4-27-29(24,25)26)28-14(10)21-6-18-9-12(15)16-5-17-13(9)21/h3,5-6,8,10-11,14,23H,2,4H2,1H3,(H2,15,16,17)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | TWWQOUJMYDQJOB-IDTAVKCVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1cn(nn1)[C@@H]2[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.370 | CCc1cn(nn1)[CH]2[CH](O)[CH](CO[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1cn(nn1)[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1cn(nn1)C2C(C(OC2n3cnc4c3ncnc4N)COP(=O)(O)O)O |
