Y76
Summary
| Name: | 2-chloro-7-[(4-fluorophenyl)methyl]-9-methyl-7,9-dihydro-8H-purin-8-one |
| Formula: | C13 H10 Cl F N4 O |
| Formal charge: | 0 |
| Formula weight: | 292.696 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-chloro-7-[(4-fluorophenyl)methyl]-9-methyl-7,9-dihydro-8H-purin-8-one |
| OpenEye OEToolkits | 2.0.7 | 2-chloranyl-7-[(4-fluorophenyl)methyl]-9-methyl-purin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)CN1c2cnc(Cl)nc2N(C)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C13H10ClFN4O/c1-18-11-10(6-16-12(14)17-11)19(13(18)20)7-8-2-4-9(15)5-3-8/h2-6H,7H2,1H3 |
| InChIKey | InChI | 1.06 | GNALVBJBXYBBGR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(Cc2ccc(F)cc2)c3cnc(Cl)nc13 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(Cc2ccc(F)cc2)c3cnc(Cl)nc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c(cnc(n2)Cl)N(C1=O)Cc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c(cnc(n2)Cl)N(C1=O)Cc3ccc(cc3)F |
