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

Systemtic Name: methyl 2-[3-[[6-azanyl-2-(4-oxidanylbutylsulfanyl)-8-oxidanylidene-7H-purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-2-(4-hydroxybutylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-2-(4-hydroxybutylthio)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-2-(4-hydroxybutylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-2-(4-hydroxybutylthio)-8-keto-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C19H23N5O4S MolecularWeight: 417.48202

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)SCCCCO)N)NC2=O

Isomeric SMILES

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)SCCCCO)N)NC2=O

InChI

InChI=1S/C19H23N5O4S/c1-28-14(26)10-12-5-4-6-13(9-12)11-24-17-15(21-19(24)27)16(20)22-18(23-17)29-8-3-2-7-25/h4-6,9,25H,2-3,7-8,10-11H2,1H3,(H,21,27)(H2,20,22,23)