[(1S,2R,3R)-3-[6-chloranyl-2-(2-methylpropanoylamino)purin-7-yl]-2-(phenylcarbonyloxymethyl)cyclobutyl]methyl benzoate

Systemtic Name: [(1S,2R,3R)-3-[6-chloranyl-2-(2-methylpropanoylamino)purin-7-yl]-2-(phenylcarbonyloxymethyl)cyclobutyl]methyl benzoate Openeye Name: [(1S,2R,3R)-2-(benzoyloxymethyl)-3-[6-chloro-2-(2-methylpropanoylamino)purin-7-yl]cyclobutyl]methyl benzoate CAS Name: benzoic acid [(1S,2R,3R)-2-(benzoyloxymethyl)-3-[6-chloro-2-[(2-methyl-1-oxopropyl)amino]-7-purinyl]cyclobutyl]methyl ester IUPAC Name: [(1S,2R,3R)-2-(benzoyloxymethyl)-3-[6-chloro-2-(2-methylpropanoylamino)purin-7-yl]cyclobutyl]methyl benzoate Traditional Name: benzoic acid [(1S,2R,3R)-2-(benzoyloxymethyl)-3-[6-chloro-2-(isobutyrylamino)purin-7-yl]cyclobutyl]methyl ester Formula: C29H28ClN5O5 MolecularWeight: 562.01612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC1=NC2=C(C(=N1)Cl)N(C=N2)C3CC(C3COC(=O)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5

Isomeric SMILES

CC(C)C(=O)NC1=NC2=C(C(=N1)Cl)N(C=N2)[C@@H]3C[C@@H]([C@H]3COC(=O)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H28ClN5O5/c1-17(2)26(36)34-29-32-24(30)23-25(33-29)31-16-35(23)22-13-20(14-39-27(37)18-9-5-3-6-10-18)21(22)15-40-28(38)19-11-7-4-8-12-19/h3-12,16-17,20-22H,13-15H2,1-2H3,(H,32,33,34,36)/t20-,21-,22-/m1/s1