2-[3-[[6-azanyl-2-(2-methoxyethylsulfanyl)-8-oxidanylidene-7H-purin-9-yl]methyl]phenyl]ethanoic acid

Systemtic Name: 2-[3-[[6-azanyl-2-(2-methoxyethylsulfanyl)-8-oxidanylidene-7H-purin-9-yl]methyl]phenyl]ethanoic acid Openeye Name: 2-[3-[[6-amino-2-(2-methoxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid CAS Name: 2-[3-[[6-amino-2-(2-methoxyethylthio)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid IUPAC Name: 2-[3-[[6-amino-2-(2-methoxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid Traditional Name: 2-[3-[[6-amino-8-keto-2-(2-methoxyethylthio)-7H-purin-9-yl]methyl]phenyl]acetic acid Formula: C17H19N5O4S MolecularWeight: 389.42886

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Descriptors Computed from Structure

Canonical SMILES:

COCCSC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC(=C3)CC(=O)O

Isomeric SMILES

COCCSC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC(=C3)CC(=O)O

InChI

InChI=1S/C17H19N5O4S/c1-26-5-6-27-16-20-14(18)13-15(21-16)22(17(25)19-13)9-11-4-2-3-10(7-11)8-12(23)24/h2-4,7H,5-6,8-9H2,1H3,(H,19,25)(H,23,24)(H2,18,20,21)