TYA
Summary
| Name: | PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL ESTER ADENOSIN-5'YL ESTER |
| Formula: | C19 H24 N6 O8 P |
| Formal charge: | -1 |
| Formula weight: | 495.403 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-({[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]oxy}phosphinato)adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2S)-2-amino-3-(4-hydroxyphenyl)propyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]P(=O)(OCC(N)Cc1ccc(O)cc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](CO[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccc(O)cc4 |
| SMILES | CACTVS | 3.341 | N[CH](CO[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccc(O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@@H](CO[P@@](=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(COP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C19H25N6O8P/c20-11(5-10-1-3-12(26)4-2-10)6-31-34(29,30)32-7-13-15(27)16(28)19(33-13)25-9-24-14-17(21)22-8-23-18(14)25/h1-4,8-9,11,13,15-16,19,26-28H,5-7,20H2,(H,29,30)(H2,21,22,23)/p-1/t11-,13+,15+,16+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | JJLCVHBFTXDJMM-KFAHYOAQSA-M |
