J4L
Summary
| Name: | 1-(3,4-dichlorobenzyl)-8-(((1R,4R)-4-hydroxycyclohexyl)amino)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Formula: | C20 H23 Cl2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 452.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[(4-oxidanylcyclohexyl)amino]purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H23Cl2N5O3/c1-25-16-17(24-19(25)23-12-4-6-13(28)7-5-12)26(2)20(30)27(18(16)29)10-11-3-8-14(21)15(22)9-11/h3,8-9,12-13,28H,4-7,10H2,1-2H3,(H,23,24)/t12-,13- |
| InChIKey | InChI | 1.03 | AZJJYZNRPSOHRZ-JOCQHMNTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(N[C@@H]4CC[C@@H](O)CC4)nc13 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(N[CH]4CC[CH](O)CC4)nc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2c(nc1NC3CCC(CC3)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2c(nc1NC3CCC(CC3)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C |
