(2R)-2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylbutanoate

Systemtic Name: (2R)-2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylbutanoate Openeye Name: (2R)-2-(1,3-dimethyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylbutanoate CAS Name: (2R)-2-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]butanoate IUPAC Name: (2R)-2-(1,3-dimethyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylbutanoate Traditional Name: (2R)-2-[(2,6-diketo-1,3-dimethyl-7-phenethyl-purin-8-yl)thio]butyrate Formula: C19H21N4O4S- MolecularWeight: 401.45944

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)[O-])SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC[C@H](C(=O)[O-])SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C19H22N4O4S/c1-4-13(17(25)26)28-18-20-15-14(16(24)22(3)19(27)21(15)2)23(18)11-10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,25,26)/p-1/t13-/m1/s1