sodium 4-[2-[6-azanyl-3-[(3-cyclopentyloxy-4-methoxy-phenyl)methyl]purin-8-yl]propan-2-yloxymethyl]benzoate

Systemtic Name: sodium 4-[2-[6-azanyl-3-[(3-cyclopentyloxy-4-methoxy-phenyl)methyl]purin-8-yl]propan-2-yloxymethyl]benzoate Openeye Name: sodium 4-[[1-[6-amino-3-[[3-(cyclopentoxy)-4-methoxy-phenyl]methyl]purin-8-yl]-1-methyl-ethoxy]methyl]benzoate CAS Name: sodium 4-[2-[6-amino-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-purinyl]propan-2-yloxymethyl]benzoate IUPAC Name: sodium 4-[2-[6-amino-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]purin-8-yl]propan-2-yloxymethyl]benzoate Traditional Name: sodium 4-[[1-[6-amino-3-[3-(cyclopentoxy)-4-methoxy-benzyl]purin-8-yl]-1-methyl-ethoxy]methyl]benzoate Formula: C29H32N5NaO5 MolecularWeight: 553.58465

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=NC2=C(N=CN(C2=N1)CC3=CC(=C(C=C3)OC)OC4CCCC4)N)OCC5=CC=C(C=C5)C(=O)[O-].[Na+]

Isomeric SMILES

CC(C)(C1=NC2=C(N=CN(C2=N1)CC3=CC(=C(C=C3)OC)OC4CCCC4)N)OCC5=CC=C(C=C5)C(=O)[O-].[Na+]

InChI

InChI=1S/C29H33N5O5.Na/c1-29(2,38-16-18-8-11-20(12-9-18)27(35)36)28-32-24-25(30)31-17-34(26(24)33-28)15-19-10-13-22(37-3)23(14-19)39-21-6-4-5-7-21;/h8-14,17,21H,4-7,15-16,30H2,1-3H3,(H,35,36);/q;+1/p-1