8JN
Summary
| Name: | 1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione |
| Formula: | C21 H28 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 384.472 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H28N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h4,6,13-15,26H,2-3,5,7-12H2,1H3,(H,22,23)/b6-4+/t13-,14+,15-,21- |
| InChIKey | InChI | 1.03 | BPTHCTUXQADTJT-ZKQWZTGNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCN1C(=O)N(/C=C/CO)c2nc([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4 |
| SMILES | CACTVS | 3.385 | CCCCN1C(=O)N(C=CCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)/C=C/CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCN1C(=O)c2c(nc([nH]2)C34CC5CC(C3)CC4C5)N(C1=O)C=CCO |
