Q9W
Summary
| Name: | N-(4-phenylbutyl)adenosine |
| Formula: | C20 H25 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 399.444 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-phenylbutyl)adenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC1OC(n2cnc3c(NCCCCc4ccccc4)ncnc32)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | QNQVVNSRYWTXJV-WVSUBDOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCCc4ccccc4)ncnc23 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCCc4ccccc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O |
