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

Systemtic Name: 8-(3-methoxypropylamino)-3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methyl-xanthine Formula: C20H27N5O5 MolecularWeight: 417.45888

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCCOC)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCCOC)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C20H27N5O5/c1-13-6-4-7-15(10-13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-8-5-9-29-3/h4,6-7,10,14,26H,5,8-9,11-12H2,1-3H3,(H,21,22)(H,23,27,28)/t14-/m0/s1