1,3-dimethyl-7-[3-[[2-(3-methyl-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]amino]butyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[3-[[2-(3-methyl-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]amino]butyl]purine-2,6-dione Openeye Name: 7-[3-[[2-hydroxy-2-(4-hydroxy-3-methyl-phenyl)ethyl]amino]butyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[3-[[2-hydroxy-2-(4-hydroxy-3-methylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[3-[[2-hydroxy-2-(4-hydroxy-3-methylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[3-[[2-hydroxy-2-(4-hydroxy-3-methyl-phenyl)ethyl]amino]butyl]-1,3-dimethyl-xanthine Formula: C20H27N5O4 MolecularWeight: 401.45948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(CNC(C)CCN2C=NC3=C2C(=O)N(C(=O)N3C)C)O)O

Isomeric SMILES

CC1=C(C=CC(=C1)C(CNC(C)CCN2C=NC3=C2C(=O)N(C(=O)N3C)C)O)O

InChI

InChI=1S/C20H27N5O4/c1-12-9-14(5-6-15(12)26)16(27)10-21-13(2)7-8-25-11-22-18-17(25)19(28)24(4)20(29)23(18)3/h5-6,9,11,13,16,21,26-27H,7-8,10H2,1-4H3