FBN
Summary
| Name: | 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine |
| Synonyms: | N-[(1-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihy droxy-5-nitrobenzamide |
| Formula: | C20 H20 N10 O8 |
| Formal charge: | 0 |
| Formula weight: | 528.435 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine |
| OpenEye OEToolkits | 1.6.1 | N-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]-2,3-dihydroxy-5-nitro-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | [O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NCc2nnn(c2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O |
| SMILES_CANONICAL | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1c(cc(c(c1C(=O)NCc2cn(nn2)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1c(cc(c(c1C(=O)NCc2cn(nn2)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C20H20N10O8/c21-17-13-18(24-6-23-17)29(7-25-13)20-16(34)15(33)12(38-20)5-28-4-8(26-27-28)3-22-19(35)10-1-9(30(36)37)2-11(31)14(10)32/h1-2,4,6-7,12,15-16,20,31-34H,3,5H2,(H,22,35)(H2,21,23,24)/t12-,15-,16-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | KWTYQIOJSHGBKG-VXHCAWKWSA-N |
