51O
Summary
| Name: | Au(caffein-2-ylidene)2 |
| Formula: | C18 H24 Au N8 O4 |
| Formal charge: | null |
| Formula weight: | 613.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(8R)-1,3,7,9-tetramethyl-2,6-dioxo-2,3,6,7,8,9-hexahydro-1H-purin-8-yl][(8S)-1,3,7,9-tetramethyl-2,6-dioxo-2,3,6,7,8,9-hexahydro-1H-purin-8-yl]gold(1+) |
| OpenEye OEToolkits | 3.1.0.0 | bis[1,3,7,9-tetramethyl-2,6-bis(oxidanylidene)purin-8-yl]gold(1+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN1C=2C(=O)N(C)C(=O)N(C)C=2N(C)C1[Au+]C1N(C)C=2C(=O)N(C)C(=O)N(C)C=2N1C |
| InChI | InChI | 1.06 | InChI=1S/2C9H13N4O2.Au/c2*1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3;/h2*5H,1-4H3;/q;;+1 |
| InChIKey | InChI | 1.06 | KFEAJSOESINENJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Au+].CN1CN(C)C2=C1N(C)C(=O)N(C)C2=O.CN3CN(C)C4=C3N(C)C(=O)N(C)C4=O |
| SMILES | CACTVS | 3.385 | [Au+].CN1CN(C)C2=C1N(C)C(=O)N(C)C2=O.CN3CN(C)C4=C3N(C)C(=O)N(C)C4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1C2=C(N(C(=O)N(C2=O)C)C)N([C]1[Au+][C]3N(C4=C(N3C)N(C(=O)N(C4=O)C)C)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1C2=C(N(C(=O)N(C2=O)C)C)N([C]1[Au+][C]3N(C4=C(N3C)N(C(=O)N(C4=O)C)C)C)C |
