3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-pyrrolidin-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-pyrrolidino-xanthine Formula: C20H25N5O4 MolecularWeight: 399.4436

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C20H25N5O4/c1-13-6-5-7-15(10-13)29-12-14(26)11-25-16-17(23(2)20(28)22-18(16)27)21-19(25)24-8-3-4-9-24/h5-7,10,14,26H,3-4,8-9,11-12H2,1-2H3,(H,22,27,28)/t14-/m0/s1