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

Systemtic Name: (2R)-2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylbutanoate Openeye Name: (2R)-2-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylbutanoate CAS Name: (2R)-2-[(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]butanoate IUPAC Name: (2R)-2-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylbutanoate Traditional Name: (2R)-2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]butyrate Formula: C18H19N4O4S- MolecularWeight: 387.43286

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O4S/c1-3-12(16(24)25)27-18-19-14-13(15(23)20-17(26)21(14)2)22(18)10-9-11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,24,25)(H,20,23,26)/p-1/t12-/m1/s1