2-[3-[[6-azanyl-2-(4-oxidanylbutylsulfanyl)-8-oxidanylidene-7H-purin-9-yl]methyl]phenyl]ethanoic acid

Systemtic Name: 2-[3-[[6-azanyl-2-(4-oxidanylbutylsulfanyl)-8-oxidanylidene-7H-purin-9-yl]methyl]phenyl]ethanoic acid Openeye Name: 2-[3-[[6-amino-2-(4-hydroxybutylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid CAS Name: 2-[3-[[6-amino-2-(4-hydroxybutylthio)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid IUPAC Name: 2-[3-[[6-amino-2-(4-hydroxybutylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid Traditional Name: 2-[3-[[6-amino-2-(4-hydroxybutylthio)-8-keto-7H-purin-9-yl]methyl]phenyl]acetic acid Formula: C18H21N5O4S MolecularWeight: 403.45544

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O4S/c19-15-14-16(22-17(21-15)28-7-2-1-6-24)23(18(27)20-14)10-12-5-3-4-11(8-12)9-13(25)26/h3-5,8,24H,1-2,6-7,9-10H2,(H,20,27)(H,25,26)(H2,19,21,22)