QBU
Summary
| Name: | N-(5-phenylpentyl)adenosine |
| Formula: | C21 H27 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 413.47 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(5-phenylpentyl)adenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(5-phenylpentylamino)purin-9-yl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC1OC(n2cnc3c(NCCCCCc4ccccc4)ncnc32)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C21H27N5O4/c27-11-15-17(28)18(29)21(30-15)26-13-25-16-19(23-12-24-20(16)26)22-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15,17-18,21,27-29H,2,5-6,9-11H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | OWDHJJGXMJRIBB-QTQZEZTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCCCc4ccccc4)ncnc23 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCCCc4ccccc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCCCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O |
