1,3-dimethyl-7H-purine-2,6-dione; trimethyl(2-phosphonooxyethyl)azanium

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; trimethyl(2-phosphonooxyethyl)azanium Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; trimethyl(2-phosphonooxyethyl)ammonium CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; trimethyl(2-phosphonooxyethyl)ammonium IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; trimethyl(2-phosphonooxyethyl)azanium Traditional Name: theophylline; trimethyl(2-phosphonooxyethyl)ammonium Formula: C12H23N5O6P+ MolecularWeight: 364.314681

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCOP(=O)(O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCOP(=O)(O)O

InChI

InChI=1S/C7H8N4O2.C5H14NO4P/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-10-11(7,8)9/h3H,1-2H3,(H,8,9);4-5H2,1-3H3,(H-,7,8,9)/p+1