1,3-dimethyl-7-[3-(2-oxidanylpropylamino)propyl]purine-2,6-dione; 3-phenyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

Systemtic Name: 1,3-dimethyl-7-[3-(2-oxidanylpropylamino)propyl]purine-2,6-dione; 3-phenyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene Openeye Name: 7-[3-(2-hydroxypropylamino)propyl]-1,3-dimethyl-purine-2,6-dione; 3-phenyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene CAS Name: 7-[3-(2-hydroxypropylamino)propyl]-1,3-dimethylpurine-2,6-dione; 3-phenyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene IUPAC Name: 7-[3-(2-hydroxypropylamino)propyl]-1,3-dimethylpurine-2,6-dione; 3-phenyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene Traditional Name: 7-[3-(2-hydroxypropylamino)propyl]-1,3-dimethyl-xanthine; 3-phenyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene Formula: C25H29N5O4 MolecularWeight: 463.52886

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Descriptors Computed from Structure

Canonical SMILES:

CC(CNCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)O.C1=CC=C(C=C1)C2=C3C=CC(=C2)O3

Isomeric SMILES

CC(CNCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)O.C1=CC=C(C=C1)C2=C3C=CC(=C2)O3

InChI

InChI=1S/C13H21N5O3.C12H8O/c1-9(19)7-14-5-4-6-18-8-15-11-10(18)12(20)17(3)13(21)16(11)2;1-2-4-9(5-3-1)11-8-10-6-7-12(11)13-10/h8-9,14,19H,4-7H2,1-3H3;1-8H