1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; 5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione Traditional Name: 2-aminoethylamine; 5-ethyl-5-phenyl-barbituric acid; theophylline Formula: C21H28N8O5 MolecularWeight: 472.49762

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N

Isomeric SMILES

CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N

InChI

InChI=1S/C12H12N2O3.C7H8N4O2.C2H8N2/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3-7H,2H2,1H3,(H2,13,14,15,16,17);3H,1-2H3,(H,8,9);1-4H2