QQX
Summary
| Name: | [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol |
| Synonyms: | ADENOSINE-2',3'-CYCLOPHOSPHOROTHIOATE |
| Formula: | C10 H12 N5 O5 P S |
| Formal charge: | 0 |
| Formula weight: | 345.272 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-sulfide |
| OpenEye OEToolkits | 1.9.2 | [(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=P1(OC2C(OC(C2O1)CO)n3c4ncnc(N)c4nc3)O |
| InChI | InChI | 1.03 | InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)18-10)19-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | OMSUUENXGWGOLC-LHKKBNDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[P@](O)(=S)O[C@@H]34 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[P](O)(=S)O[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[P@](=S)(O4)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=S)(O4)O)N |
