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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CN2C3=C(C(=NC(=N3)SCCCO)N)NC2=O)CC(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CN2C3=C(C(=NC(=N3)SCCCO)N)NC2=O)CC(=O)O

InChI

InChI=1S/C17H19N5O4S/c18-14-13-15(21-16(20-14)27-6-2-5-23)22(17(26)19-13)9-11-4-1-3-10(7-11)8-12(24)25/h1,3-4,7,23H,2,5-6,8-9H2,(H,19,26)(H,24,25)(H2,18,20,21)