3-methyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]-8-[(phenylmethyl)amino]purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]-8-[(phenylmethyl)amino]purine-2,6-dione Openeye Name: 8-(benzylamino)-7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-[(phenylmethyl)amino]purine-2,6-dione IUPAC Name: 8-(benzylamino)-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(benzylamino)-7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-xanthine Formula: C21H21N5O3 MolecularWeight: 391.42314

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CC(C4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)C[C@H](C4=CC=CC=C4)O

InChI

InChI=1S/C21H21N5O3/c1-25-18-17(19(28)24-21(25)29)26(13-16(27)15-10-6-3-7-11-15)20(23-18)22-12-14-8-4-2-5-9-14/h2-11,16,27H,12-13H2,1H3,(H,22,23)(H,24,28,29)/t16-/m1/s1