3-[[7-(3-chloranylbut-2-enyl)-3-methyl-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]propanoate

Systemtic Name: 3-[[7-(3-chloranylbut-2-enyl)-3-methyl-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]propanoate Openeye Name: 3-[[7-(3-chlorobut-2-enyl)-3-methyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]propanoate CAS Name: 3-[[7-(3-chlorobut-2-enyl)-3-methyl-2,6-dioxo-9H-purin-7-ium-8-yl]thio]propanoate IUPAC Name: 3-[[7-(3-chlorobut-2-enyl)-3-methyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]propanoate Traditional Name: 3-[[7-(3-chlorobut-2-enyl)-2,6-diketo-3-methyl-9H-purin-7-ium-8-yl]thio]propionate Formula: C13H15ClN4O4S MolecularWeight: 358.8006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=CC[N+]1=C(NC2=C1C(=O)NC(=O)N2C)SCCC(=O)[O-])Cl

Isomeric SMILES

CC(=CC[N+]1=C(NC2=C1C(=O)NC(=O)N2C)SCCC(=O)[O-])Cl

InChI

InChI=1S/C13H15ClN4O4S/c1-7(14)3-5-18-9-10(17(2)12(22)16-11(9)21)15-13(18)23-6-4-8(19)20/h3H,4-6H2,1-2H3,(H2,16,19,20,21,22)