RWL
Summary
| Name: | 9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine |
| Formula: | C9 H8 Cl N7 S |
| Formal charge: | 0 |
| Formula weight: | 281.725 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine |
| OpenEye OEToolkits | 2.0.7 | 9-[(2-chloranyl-1,3-thiazol-4-yl)methyl]purine-2,6-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1nc(Cn2cnc3c(N)nc(N)nc23)cs1 |
| InChI | InChI | 1.06 | InChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16) |
| InChIKey | InChI | 1.06 | QGSVLNUQBAPFJD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c2ncn(Cc3csc(Cl)n3)c2n1 |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c2ncn(Cc3csc(Cl)n3)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(nc(s1)Cl)Cn2cnc3c2nc(nc3N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(nc(s1)Cl)Cn2cnc3c2nc(nc3N)N |
