1,3-dimethyl-7H-purine-2,6-dione; 3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one Openeye Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromone; theophylline Formula: C22H18N4O7 MolecularWeight: 450.40092

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

InChI

InChI=1S/C15H10O5.C7H8N4O2/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-7,16-18H;3H,1-2H3,(H,8,9)