HIY
Summary
| Name: | 5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine |
| Formula: | C19 H23 N7 O4 S |
| Formal charge: | 0 |
| Formula weight: | 445.495 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl]-3-phenyl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C19H23N7O4S/c20-16-13-17(23-9-22-16)26(10-24-13)18-15(28)14(27)12(30-18)8-31-7-6-21-19(29)25-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,27-28H,6-8H2,(H2,20,22,23)(H2,21,25,29)/t12-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | ZVEFVGBDFYZLDZ-SCFUHWHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNC(=O)Nc4ccccc4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)NC(=O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)NC(=O)NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
