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

Systemtic Name: methyl 2-[3-[(6-azanyl-8-oxidanylidene-2-phenylsulfanyl-7H-purin-9-yl)methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[(6-amino-8-oxo-2-phenylsulfanyl-7H-purin-9-yl)methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-8-oxo-2-(phenylthio)-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[(6-amino-8-oxo-2-phenylsulfanyl-7H-purin-9-yl)methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-8-keto-2-(phenylthio)-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C21H19N5O3S MolecularWeight: 421.47226

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)SC4=CC=CC=C4)N)NC2=O

Isomeric SMILES

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)SC4=CC=CC=C4)N)NC2=O

InChI

InChI=1S/C21H19N5O3S/c1-29-16(27)11-13-6-5-7-14(10-13)12-26-19-17(23-21(26)28)18(22)24-20(25-19)30-15-8-3-2-4-9-15/h2-10H,11-12H2,1H3,(H,23,28)(H2,22,24,25)