A4V
Summary
| Name: | 3-benzyladenine |
| Formula: | C12 H12 N5 |
| Formal charge: | 1 |
| Formula weight: | 226.257 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-amino-3-benzyl-9H-purin-3-ium |
| OpenEye OEToolkits | 1.9.2 | 3-(phenylmethyl)-9H-purin-3-ium-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c[n+](c1c(ncn1)c2N)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)/p+1 |
| InChIKey | InChI | 1.03 | SNSNPCORSVPUTC-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc[n+](Cc2ccccc2)c3[nH]cnc13 |
| SMILES | CACTVS | 3.385 | Nc1nc[n+](Cc2ccccc2)c3[nH]cnc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N |
