methyl 3-[(6-azanyl-2-butylsulfanyl-purin-9-yl)methyl]benzoate

Systemtic Name: methyl 3-[(6-azanyl-2-butylsulfanyl-purin-9-yl)methyl]benzoate Openeye Name: methyl 3-[(6-amino-2-butylsulfanyl-purin-9-yl)methyl]benzoate CAS Name: 3-[[6-amino-2-(butylthio)-9-purinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(6-amino-2-butylsulfanylpurin-9-yl)methyl]benzoate Traditional Name: 3-[[6-amino-2-(butylthio)purin-9-yl]methyl]benzoic acid methyl ester Formula: C18H21N5O2S MolecularWeight: 371.45664

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(C(=N1)N)N=CN2CC3=CC=CC(=C3)C(=O)OC

Isomeric SMILES

CCCCSC1=NC2=C(C(=N1)N)N=CN2CC3=CC=CC(=C3)C(=O)OC

InChI

InChI=1S/C18H21N5O2S/c1-3-4-8-26-18-21-15(19)14-16(22-18)23(11-20-14)10-12-6-5-7-13(9-12)17(24)25-2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,19,21,22)