3-butyl-7-cyclopentyl-1-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-cyclopentyl-1-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 3-butyl-7-cyclopentyl-1-[(2S)-2-hydroxy-2-phenyl-ethyl]purine-2,6-dione CAS Name: 3-butyl-7-cyclopentyl-1-[(2S)-2-hydroxy-2-phenylethyl]purine-2,6-dione IUPAC Name: 3-butyl-7-cyclopentyl-1-[(2S)-2-hydroxy-2-phenylethyl]purine-2,6-dione Traditional Name: 3-butyl-7-cyclopentyl-1-[(2S)-2-hydroxy-2-phenyl-ethyl]xanthine Formula: C22H28N4O3 MolecularWeight: 396.48272

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC(C3=CC=CC=C3)O)N(C=N2)C4CCCC4

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)C[C@H](C3=CC=CC=C3)O)N(C=N2)C4CCCC4

InChI

InChI=1S/C22H28N4O3/c1-2-3-13-24-20-19(26(15-23-20)17-11-7-8-12-17)21(28)25(22(24)29)14-18(27)16-9-5-4-6-10-16/h4-6,9-10,15,17-18,27H,2-3,7-8,11-14H2,1H3/t18-/m1/s1