CQS
Summary
| Name: | 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide |
| Formula: | C15 H17 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 375.406 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide |
| OpenEye OEToolkits | 2.0.6 | 2-(6-aminopurin-9-yl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25) |
| InChIKey | InChI | 1.03 | PUMWMJFQZZVYPO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=O)N |
