JBD
Summary
| Name: | ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide |
| Formula: | C14 H14 Cl2 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 401.271 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H14Cl2N6O2S/c1-17-12-11-13(20-14(16)19-12)22(7-18-11)6-8-5-9(15)3-4-10(8)21-25(2,23)24/h3-5,7,21H,6H2,1-2H3,(H,17,19,20) |
| InChIKey | InChI | 1.06 | VFTMKZXKNIRBJR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S](C)(=O)=O)cnc12 |
| SMILES | CACTVS | 3.385 | CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S](C)(=O)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(=O)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(=O)C)Cl |
