3D3
Summary
| Name: | 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE |
| Formula: | C7 H8 N6 O S |
| Formal charge: | 0 |
| Formula weight: | 224.243 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(6-amino-7H-purin-8-yl)sulfanyl]acetamide |
| OpenEye OEToolkits | 1.5.0 | 2-[(6-amino-7H-purin-8-yl)sulfanyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)CSc2nc1ncnc(c1n2)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)CSc1[nH]c2c(N)ncnc2n1 |
| SMILES | CACTVS | 3.341 | NC(=O)CSc1[nH]c2c(N)ncnc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N |
| InChI | InChI | 1.03 | InChI=1S/C7H8N6OS/c8-3(14)1-15-7-12-4-5(9)10-2-11-6(4)13-7/h2H,1H2,(H2,8,14)(H3,9,10,11,12,13) |
| InChIKey | InChI | 1.03 | LZGZHYMVMFIEIY-UHFFFAOYSA-N |
