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

Systemtic Name: 1,3-dimethyl-7-propyl-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-propyl-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 1,3-dimethyl-7-propylpurine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-propylpurine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 1,3-dimethyl-7-propyl-xanthine; theophylline Formula: C17H22N8O4 MolecularWeight: 402.40778

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C10H14N4O2.C7H8N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h6H,4-5H2,1-3H3;3H,1-2H3,(H,8,9)