8-(azepan-1-yl)-3-methyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-xanthine Formula: C20H25N5O3 MolecularWeight: 383.4442

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(C4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)C[C@H](C4=CC=CC=C4)O

InChI

InChI=1S/C20H25N5O3/c1-23-17-16(18(27)22-20(23)28)25(13-15(26)14-9-5-4-6-10-14)19(21-17)24-11-7-2-3-8-12-24/h4-6,9-10,15,26H,2-3,7-8,11-13H2,1H3,(H,22,27,28)/t15-/m1/s1