1,3-dimethyl-8-(3-methylbutylamino)-7-[3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(3-methylbutylamino)-7-[3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(isopentylamino)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione Traditional Name: 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(isoamylamino)-1,3-dimethyl-xanthine Formula: C22H31N5O4 MolecularWeight: 429.51264

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OCC(CN2C3=C(N=C2NCCC(C)C)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC=C(C=C1)OCC(CN2C3=C(N=C2NCCC(C)C)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C22H31N5O4/c1-14(2)10-11-23-21-24-19-18(20(29)26(5)22(30)25(19)4)27(21)12-16(28)13-31-17-8-6-15(3)7-9-17/h6-9,14,16,28H,10-13H2,1-5H3,(H,23,24)