methyl 2-[3-[2-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)ethylsulfonyl]phenyl]ethanoate

Systemtic Name: methyl 2-[3-[2-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)ethylsulfonyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl]acetate CAS Name: 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl]acetate Traditional Name: 2-[3-[2-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)ethylsulfonyl]phenyl]acetic acid methyl ester Formula: C20H25N5O6S MolecularWeight: 463.5074

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCS(=O)(=O)C3=CC=CC(=C3)CC(=O)OC

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCS(=O)(=O)C3=CC=CC(=C3)CC(=O)OC

InChI

InChI=1S/C20H25N5O6S/c1-3-4-9-31-19-23-17(21)16-18(24-19)25(20(27)22-16)8-10-32(28,29)14-7-5-6-13(11-14)12-15(26)30-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,27)(H2,21,23,24)