A1JPE
Summary
| Name: | 4-[4-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,3-triazol-1-yl]butanoic 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 | 4-[4-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,3-triazol-1-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H18N8O5/c16-13-9-14(18-5-17-13)23(6-19-9)15-11(27)10(26)12(28-15)7-4-22(21-20-7)3-1-2-8(24)25/h4-6,10-12,15,26-27H,1-3H2,(H,24,25)(H2,16,17,18)/t10-,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.06 | QMPDUCMQIZYBFZ-FUTJPDQTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)c4cn(CCCC(O)=O)nn4 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)c4cn(CCCC(O)=O)nn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(nnn1CCCC(=O)O)[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(nnn1CCCC(=O)O)C2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
