5O8
Summary
| Name: | ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,1,1-tris(fluoranyl)methanesulfonamide |
| Formula: | C18 H20 F3 N6 O6 S |
| Formal charge: | 1 |
| Formula weight: | 505.448 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,1,1-tris(fluoranyl)methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H19F3N6O6S/c19-18(20,21)34(31,32)23-6-10-12(28)13(29)16(33-10)27-8-26(7-9-4-2-1-3-5-9)11-14(27)24-17(22)25-15(11)30/h1-5,8,10,12-13,16,23,28-29H,6-7H2,(H2-,22,24,25,30)/p+1/t10-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | NMFHLBUCTTXCHX-XNIJJKJLSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CN[S](=O)(=O)C(F)(F)F)[C@@H](O)[C@H]4O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[CH]4O[CH](CN[S](=O)(=O)C(F)(F)F)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)C(F)(F)F)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)CNS(=O)(=O)C(F)(F)F)O)O |
