SFB
Summary
| Name: | (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARBOXAMIDE |
| Formula: | C20 H28 N8 O11 S |
| Formal charge: | 0 |
| Formula weight: | 588.548 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]methyl}sulfonyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methylsulfonyl]-3,4-dihydroxy-oxolane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NS(=O)(=O)CC2C(OC(N1C(=O)NC(=O)C=C1)C2O)CO)C5OC(n3c4ncnc(N)c4nc3)C(O)C5O |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N[S](=O)(=O)C[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N[S](=O)(=O)C[CH]4[CH](O)[CH](O[CH]4CO)N5C=CC(=O)NC5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NS(=O)(=O)C[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=O)NC5=O)CO)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NS(=O)(=O)CC4C(OC(C4O)N5C=CC(=O)NC5=O)CO)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H24N8O11S/c21-15-10-16(23-5-22-15)28(6-24-10)19-13(33)12(32)14(39-19)17(34)26-40(36,37)4-7-8(3-29)38-18(11(7)31)27-2-1-9(30)25-20(27)35/h1-2,5-8,11-14,18-19,29,31-33H,3-4H2,(H,26,34)(H2,21,22,23)(H,25,30,35)/t7-,8-,11-,12+,13-,14+,18-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | KEQMCGJHYDWPEW-ZSIUBJGCSA-N |
