3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(pyridin-3-ylmethylamino)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(pyridin-3-ylmethylamino)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-pyridylmethylamino)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-pyridinylmethylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-pyridylmethylamino)xanthine Formula: C22H24N6O4 MolecularWeight: 436.46376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCC4=CN=CC=C4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCC4=CN=CC=C4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C22H24N6O4/c1-14-5-3-7-17(9-14)32-13-16(29)12-28-18-19(27(2)22(31)26-20(18)30)25-21(28)24-11-15-6-4-8-23-10-15/h3-10,16,29H,11-13H2,1-2H3,(H,24,25)(H,26,30,31)/t16-/m0/s1