A1B0L
Summary
| Name: | 9-(5-O-{[(1R,2R)-2-amino-3-carboxy-1-hydroxypropyl]sulfamoyl}-beta-D-lyxofuranosyl)-2-chloro-9H-purin-6-amine |
| Formula: | C14 H20 Cl N7 O9 S |
| Formal charge: | 0 |
| Formula weight: | 497.868 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 9-(5-O-{[(1R,2R)-2-amino-3-carboxy-1-hydroxypropyl]sulfamoyl}-beta-D-lyxofuranosyl)-2-chloro-9H-purin-6-amine |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S},4~{R})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CC(N)C(O)NS(=O)(=O)OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C14H20ClN7O9S/c15-14-19-10(17)7-11(20-14)22(3-18-7)13-9(26)8(25)5(31-13)2-30-32(28,29)21-12(27)4(16)1-6(23)24/h3-5,8-9,12-13,21,25-27H,1-2,16H2,(H,23,24)(H2,17,19,20) |
| InChIKey | InChI | 1.06 | YOQULUZFJUCTJA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(O)=O)[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23 |
| SMILES | CACTVS | 3.385 | N[CH](CC(O)=O)[CH](O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(Cl)nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N[C@@H]([C@H](CC(=O)O)N)O)O)O)Cl)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1nc2c(nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(C(CC(=O)O)N)O)O)O)Cl)N |
