QA6
Summary
| Name: | N-[3-(4-hydroxyphenyl)propyl]adenosine |
| Formula: | C19 H23 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 401.416 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-(4-hydroxyphenyl)propyl]adenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[3-(4-hydroxyphenyl)propylamino]purin-9-yl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C19H23N5O5/c25-8-13-15(27)16(28)19(29-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(26)6-4-11/h3-6,9-10,13,15-16,19,25-28H,1-2,7-8H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | UNEQRQPOYXLYJS-NVQRDWNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCc4ccc(O)cc4)ncnc23 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCc4ccc(O)cc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)O |
