8-butyl-1,3-dimethyl-7H-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 8-butyl-1,3-dimethyl-7H-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 8-butyl-1,3-dimethyl-7H-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 8-butyl-1,3-dimethyl-7H-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 8-butyl-1,3-dimethyl-7H-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 8-butyl-1,3-dimethyl-7H-purine-2,6-quinone; theophylline Formula: C18H24N8O4 MolecularWeight: 416.43436

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C11H16N4O2.C7H8N4O2/c1-4-5-6-7-12-8-9(13-7)14(2)11(17)15(3)10(8)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h4-6H2,1-3H3,(H,12,13);3H,1-2H3,(H,8,9)