A1JPA
Summary
| Name: | 3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]propanoic acid |
| Formula: | C15 H18 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 390.354 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H18N8O5/c16-13-10-14(18-5-17-13)23(6-19-10)15-12(27)11(26)8(28-15)4-22-3-7(20-21-22)1-2-9(24)25/h3,5-6,8,11-12,15,26-27H,1-2,4H2,(H,24,25)(H2,16,17,18)/t8-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.06 | IIHZOVZRHFMWMJ-PMXXHBEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CCC(O)=O)nn4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CCC(O)=O)nn4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(nnn1C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(nnn1CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(=O)O |
