A1AMT
Summary
| Name: | 7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| Formula: | C18 H21 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 371.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-9~{H}-purin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2[NH]cnc21)c1ccc2CCCS(=O)(=O)c2c1 |
| InChI | InChI | 1.06 | InChI=1S/C18H21N5O2S/c1-11(2)15(23-18-16-17(20-9-19-16)21-10-22-18)13-6-5-12-4-3-7-26(24,25)14(12)8-13/h5-6,8-11,15H,3-4,7H2,1-2H3,(H2,19,20,21,22,23)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | AFWXUUKRKMPOIZ-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c([nH]cn4)ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c([nH]cn4)ncn3 |
