JCR
Summary
| Name: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione |
| Formula: | C22 H20 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 400.433 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)26-22(27)30)28(13-14-8-4-3-5-9-14)18(25-20)12-17-23-15-10-6-7-11-16(15)24-17/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30) |
| InChIKey | InChI | 1.06 | KRRLVHYAVVYHJV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc12 |
| SMILES | CACTVS | 3.385 | CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1c2c(n(c(n2)Cc3[nH]c4ccccc4n3)Cc5ccccc5)C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1c2c(n(c(n2)Cc3[nH]c4ccccc4n3)Cc5ccccc5)C(=O)NC1=O |
