2-[3-[2-(6-azanyl-2-butoxy-8-methoxy-purin-9-yl)ethylsulfanyl]phenyl]ethanoic acid

Systemtic Name: 2-[3-[2-(6-azanyl-2-butoxy-8-methoxy-purin-9-yl)ethylsulfanyl]phenyl]ethanoic acid Openeye Name: 2-[3-[2-(6-amino-2-butoxy-8-methoxy-purin-9-yl)ethylsulfanyl]phenyl]acetic acid CAS Name: 2-[3-[2-(6-amino-2-butoxy-8-methoxy-9-purinyl)ethylthio]phenyl]acetic acid IUPAC Name: 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylsulfanyl]phenyl]acetic acid Traditional Name: 2-[3-[2-(6-amino-2-butoxy-8-methoxy-purin-9-yl)ethylthio]phenyl]acetic acid Formula: C20H25N5O4S MolecularWeight: 431.5086

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CCSC3=CC=CC(=C3)CC(=O)O)OC

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CCSC3=CC=CC(=C3)CC(=O)O)OC

InChI

InChI=1S/C20H25N5O4S/c1-3-4-9-29-19-23-17(21)16-18(24-19)25(20(22-16)28-2)8-10-30-14-7-5-6-13(11-14)12-15(26)27/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,26,27)(H2,21,23,24)