A1D66
Summary
| Name: | 7-[(3-azanyl-5-chloranyl-phenyl)methyl]-8-[3-(4-chlorophenyl)propylsulfanyl]-3-methyl-purine-2,6-dione |
| Formula: | C22 H21 Cl2 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 490.405 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(3-azanyl-5-chloranyl-phenyl)methyl]-8-[3-(4-chlorophenyl)propylsulfanyl]-3-methyl-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H21Cl2N5O2S/c1-28-19-18(20(30)27-21(28)31)29(12-14-9-16(24)11-17(25)10-14)22(26-19)32-8-2-3-13-4-6-15(23)7-5-13/h4-7,9-11H,2-3,8,12,25H2,1H3,(H,27,30,31) |
| InChIKey | InChI | 1.06 | UPWWHYPFNBVCKJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)NC(=O)c2n(Cc3cc(N)cc(Cl)c3)c(SCCCc4ccc(Cl)cc4)nc12 |
| SMILES | CACTVS | 3.385 | CN1C(=O)NC(=O)c2n(Cc3cc(N)cc(Cl)c3)c(SCCCc4ccc(Cl)cc4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c(n(c(n2)SCCCc3ccc(cc3)Cl)Cc4cc(cc(c4)Cl)N)C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c(n(c(n2)SCCCc3ccc(cc3)Cl)Cc4cc(cc(c4)Cl)N)C(=O)NC1=O |
