KOY
Summary
| Name: | 5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine |
| Formula: | C26 H25 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 519.506 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine |
| OpenEye OEToolkits | 2.0.6 | 2-[3-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12n(cnc1c(ncn2)N)C5OC(COc4cc(CCC(c3c(C(O)=O)cccc3)=O)ccc4)C(O)C5O |
| InChI | InChI | 1.03 | InChI=1S/C26H25N5O7/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29)/t19-,21-,22-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | GEMGRSMVWNUQGG-PTGPVQHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COc4cccc(CCC(=O)c5ccccc5C(O)=O)c4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](COc4cccc(CCC(=O)c5ccccc5C(O)=O)c4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)CCc2cccc(c2)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)CCc2cccc(c2)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)O |
