OS1
Summary
| Name: | Ruthenium octasporine |
| Formula: | C24 H17 Cl N6 O3 Ru |
| Formal charge: | null |
| Formula weight: | 573.953 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (OC-6-43-C)-[(12S)-3-amino-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~](carbonyl-kappaC)chlorido[1-(pyridin-2-yl-kappaN)methanamine-kappaN]ruthenium(1+) |
| OpenEye OEToolkits | 3.1.0.0 | [16'-azanyl-9-chloranyl-10',12'-bis(oxidanylidene)spiro[1$l^{4},8$l^{4}-diaza-9$l^{6}-ruthenabicyclo[4.3.0]nona-1(6),2,4-triene-9,21'-1,11,18$l^{4}-triaza-21$l^{6}-ruthenahexacyclo[16.2.1.0^{2,7}.0^{8,20}.0^{9,13}.0^{14,19}]henicosa-2(7),3,5,8,13,15,17,19-octaene]-9-yl]methylidyneoxidanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC(=O)c2c1c1c3c4n(cc(N)cc42)[Ru]2(Cl)(C#[O+])([NH2]Cc4ccccn42)n3c2ccccc12 |
| InChI | InChI | 1.06 | InChI=1S/C17H10N4O2.C6H8N2.CO.ClH.Ru/c18-7-5-9-12-13(17(23)21-16(12)22)11-8-3-1-2-4-10(8)20-15(11)14(9)19-6-7;7-5-6-3-1-2-4-8-6;1-2;;/h1-6H,(H4,18,19,20,21,22,23);1-4H,5,7H2;;1H;/q;;+1;;+2/p-2 |
| InChIKey | InChI | 1.06 | SYKJXIUBNUIISW-UHFFFAOYSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccccn1.Nc2cnc3c(c2)c4C(=O)NC(=O)c4c5c6ccccc6n([Ru](Cl)C#[O+])c35 |
| SMILES | CACTVS | 3.385 | NCc1ccccn1.Nc2cnc3c(c2)c4C(=O)NC(=O)c4c5c6ccccc6n([Ru](Cl)C#[O+])c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c3c4c(c5c6c3n2[Ru]7([N]6=CC(=C5)N)([NH2]CC8=[N]7C=CC=C8)(C#[O+])Cl)C(=O)NC4=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c3c4c(c5c6c3n2[Ru]7([N]6=CC(=C5)N)([NH2]CC8=[N]7C=CC=C8)(C#[O+])Cl)C(=O)NC4=O |
