2-[(2-acetamido-8-pentylsulfanyl-6-phenyl-purin-9-yl)methoxy]ethyl ethanoate

Systemtic Name: 2-[(2-acetamido-8-pentylsulfanyl-6-phenyl-purin-9-yl)methoxy]ethyl ethanoate Openeye Name: 2-[(2-acetamido-8-pentylsulfanyl-6-phenyl-purin-9-yl)methoxy]ethyl acetate CAS Name: acetic acid 2-[[2-acetamido-8-(pentylthio)-6-phenyl-9-purinyl]methoxy]ethyl ester IUPAC Name: 2-[(2-acetamido-8-pentylsulfanyl-6-phenylpurin-9-yl)methoxy]ethyl acetate Traditional Name: acetic acid 2-[[2-acetamido-8-(amylthio)-6-phenyl-purin-9-yl]methoxy]ethyl ester Formula: C23H29N5O4S MolecularWeight: 471.57246

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(N=C(N=C2N1COCCOC(=O)C)NC(=O)C)C3=CC=CC=C3

Isomeric SMILES

CCCCCSC1=NC2=C(N=C(N=C2N1COCCOC(=O)C)NC(=O)C)C3=CC=CC=C3

InChI

InChI=1S/C23H29N5O4S/c1-4-5-9-14-33-23-26-20-19(18-10-7-6-8-11-18)25-22(24-16(2)29)27-21(20)28(23)15-31-12-13-32-17(3)30/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H,24,25,27,29)