51O
Summary
| Name: | Au(caffein-2-ylidene)2 |
| Formula: | C18 H24 Au N8 O4 |
| Formal charge: | 3 |
| Formula weight: | 613.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | bis(1,3,7,9-tetramethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)gold(1+) |
| OpenEye OEToolkits | 1.9.2 | bis[1,3,7,9-tetramethyl-2,6-bis(oxidanylidene)purin-9-ium-8-yl]gold(1+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(c2c(C(N1C)=O)n(C)c([n+]2C)[Au+]c3n(c4c([n+]3C)N(C)C(=O)N(C)C4=O)C)C |
| InChI | InChI | 1.03 | InChI=1S/2C9H12N4O2.Au/c2*1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3;/h2*1-4H3;/q3*+1 |
| InChIKey | InChI | 1.03 | SLZDDFRROPDGQR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2c(n(C)c([Au+]c3n(C)c4C(=O)N(C)C(=O)N(C)c4[n+]3C)[n+]2C)C1=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2c(n(C)c([Au+]c3n(C)c4C(=O)N(C)C(=O)N(C)c4[n+]3C)[n+]2C)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1c2c([n+](c1[Au+]c3n(c4c([n+]3C)N(C(=O)N(C4=O)C)C)C)C)N(C(=O)N(C2=O)C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1c2c([n+](c1[Au+]c3n(c4c([n+]3C)N(C(=O)N(C4=O)C)C)C)C)N(C(=O)N(C2=O)C)C |
