7-[2,3-bis(oxidanyl)propyl]-1,3-dimethyl-purine-2,6-dione; 1,3-dimethyl-7-(2-oxidanylpropyl)purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 7-[2,3-bis(oxidanyl)propyl]-1,3-dimethyl-purine-2,6-dione; 1,3-dimethyl-7-(2-oxidanylpropyl)purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione; 7-(2-hydroxypropyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione; 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione; 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-glyceryl-1,3-dimethyl-xanthine; 7-(2-hydroxypropyl)-1,3-dimethyl-xanthine; theophylline Formula: C27H36N12O9 MolecularWeight: 672.64974

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O

Isomeric SMILES

CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O

InChI

InChI=1S/C10H14N4O4.C10H14N4O3.C7H8N4O2/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15;1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h5-6,15-16H,3-4H2,1-2H3;5-6,15H,4H2,1-3H3;3H,1-2H3,(H,8,9)