A1IOP
Summary
| Name: | (3~{S})-~{N}-ethyl-3-[[9-ethyl-2-[[(2~{R},3~{S})-2-oxidanylpentan-3-yl]amino]purin-6-yl]amino]pyrrolidine-1-sulfonamide |
| Formula: | C18 H32 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 440.563 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-~{N}-ethyl-3-[[9-ethyl-2-[[(2~{R},3~{S})-2-oxidanylpentan-3-yl]amino]purin-6-yl]amino]pyrrolidine-1-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H32N8O3S/c1-5-14(12(4)27)22-18-23-16(15-17(24-18)25(7-3)11-19-15)21-13-8-9-26(10-13)30(28,29)20-6-2/h11-14,20,27H,5-10H2,1-4H3,(H2,21,22,23,24) |
| InChIKey | InChI | 1.06 | ROGNUCVYDNPNJI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN[S](=O)(=O)N1CC[C@@H](C1)Nc2nc(N[C@@H](CC)[C@@H](C)O)nc3n(CC)cnc23 |
| SMILES | CACTVS | 3.385 | CCN[S](=O)(=O)N1CC[CH](C1)Nc2nc(N[CH](CC)[CH](C)O)nc3n(CC)cnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]([C@@H](C)O)Nc1nc(c2c(n1)n(cn2)CC)N[C@H]3CCN(C3)S(=O)(=O)NCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C(C)O)Nc1nc(c2c(n1)n(cn2)CC)NC3CCN(C3)S(=O)(=O)NCC |
