AYL
Summary
| Name: | 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine |
| Formula: | C19 H24 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 481.396 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCCCc1ccc(O)cc1)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCCCc4ccc(O)cc4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CCCO[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CCCOP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H24N5O8P/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(32-19)8-31-33(28,29)30-7-1-2-11-3-5-12(25)6-4-11/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,28,29)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | AWKHKUUJFJBBRQ-NVQRDWNXSA-N |
