XTT
Summary
| Name: | 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one |
| Synonyms: | Aplithianine B |
| Formula: | C13 H13 N7 O S |
| Formal charge: | 0 |
| Formula weight: | 315.354 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one |
| OpenEye OEToolkits | 2.0.7 | 6-[6-(3-methylimidazol-4-yl)-2,3-dihydro-1,4-thiazin-4-yl]-7,9-dihydropurin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cncc1C1=CN(CCS1)c1ncnc2NC(=O)Nc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H13N7OS/c1-19-7-14-4-8(19)9-5-20(2-3-22-9)12-10-11(15-6-16-12)18-13(21)17-10/h4-7H,2-3H2,1H3,(H2,15,16,17,18,21) |
| InChIKey | InChI | 1.06 | SKLGDFMOCQVDTN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cncc1C2=CN(CCS2)c3ncnc4NC(=O)Nc34 |
| SMILES | CACTVS | 3.385 | Cn1cncc1C2=CN(CCS2)c3ncnc4NC(=O)Nc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cncc1C2=CN(CCS2)c3c4c(ncn3)NC(=O)N4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cncc1C2=CN(CCS2)c3c4c(ncn3)NC(=O)N4 |
