1,3-dimethyl-7H-purine-2,6-dione; 1-oxidaniumylethylideneoxidanium; rhodium(2+)

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-oxidaniumylethylideneoxidanium; rhodium(2+) Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-oxonioethylideneoxonium; rhodium(2+) CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-oxonioethylideneoxonium; rhodium(2+) IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 1-oxonioethylideneoxidanium; rhodium(2+) Traditional Name: 1-oxonioethylideneoxonium; rhodium(2+); theophylline Formula: C22H40N8O12Rh2+12 MolecularWeight: 814.4104

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=[OH+])[OH2+].CC(=[OH+])[OH2+].CC(=[OH+])[OH2+].CC(=[OH+])[OH2+].CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.[Rh+2].[Rh+2]

Isomeric SMILES

CC(=[OH+])[OH2+].CC(=[OH+])[OH2+].CC(=[OH+])[OH2+].CC(=[OH+])[OH2+].CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.[Rh+2].[Rh+2]

InChI

InChI=1S/2C7H8N4O2.4C2H4O2.2Rh/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;4*1-2(3)4;;/h2*3H,1-2H3,(H,8,9);4*1H3,(H,3,4);;/q;;;;;;2*+2/p+8