KG4
Summary
| Name: | 5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine |
| Formula: | C11 H14 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 391.231 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen carbonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)(OC(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H14N5O9P/c12-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-26(21,22)25-11(19)20/h2-4,6-7,10,17-18H,1H2,(H,19,20)(H,21,22)(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | ZYLWEGVHTNBJTI-KQYNXXCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)O)O)O)N |
