Q8C
Summary
| Name: | N-benzyladenosine |
| Formula: | C17 H19 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 357.364 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-benzyladenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[(phenylmethyl)amino]purin-9-yl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | MRPKNNSABYPGBF-LSCFUAHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4)ncnc23 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4ccccc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O |
