HFR
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(3S)-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate |
| Formula: | C19 H22 Br N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 572.39 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H22BrN7O7S/c20-10-3-1-2-9(4-10)11(21)5-13(28)26-35(31,32)33-6-12-15(29)16(30)19(34-12)27-8-25-14-17(22)23-7-24-18(14)27/h1-4,7-8,11-12,15-16,19,29-30H,5-6,21H2,(H,26,28)(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | WNUVXRXSVWIUPZ-NSDPQSHHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(Br)c4 |
| SMILES | CACTVS | 3.385 | N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4cccc(Br)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N |
