4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol; theophylline Formula: C20H29N5O5 MolecularWeight: 419.47476

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C13H21NO3.C7H8N4O2/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h4-6,12,14-17H,7-8H2,1-3H3;3H,1-2H3,(H,8,9)