2-[6-ethyl-5-oxamoyl-7-(phenylmethyl)-2-phenylsulfanyl-pyrrolo[2,3-d]pyrimidin-4-yl]oxyethanoic acid

Systemtic Name: 2-[6-ethyl-5-oxamoyl-7-(phenylmethyl)-2-phenylsulfanyl-pyrrolo[2,3-d]pyrimidin-4-yl]oxyethanoic acid Openeye Name: 2-(7-benzyl-6-ethyl-5-oxamoyl-2-phenylsulfanyl-pyrrolo[2,3-d]pyrimidin-4-yl)oxyacetic acid CAS Name: 2-[[6-ethyl-5-oxamoyl-7-(phenylmethyl)-2-(phenylthio)-4-pyrrolo[2,3-d]pyrimidinyl]oxy]acetic acid IUPAC Name: 2-(7-benzyl-6-ethyl-5-oxamoyl-2-phenylsulfanylpyrrolo[2,3-d]pyrimidin-4-yl)oxyacetic acid Traditional Name: 2-[7-benzyl-6-ethyl-5-oxamoyl-2-(phenylthio)pyrrolo[2,3-d]pyrimidin-4-yl]oxyacetic acid Formula: C25H22N4O5S MolecularWeight: 490.53098

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(N1CC3=CC=CC=C3)N=C(N=C2OCC(=O)O)SC4=CC=CC=C4)C(=O)C(=O)N

Isomeric SMILES

CCC1=C(C2=C(N1CC3=CC=CC=C3)N=C(N=C2OCC(=O)O)SC4=CC=CC=C4)C(=O)C(=O)N

InChI

InChI=1S/C25H22N4O5S/c1-2-17-19(21(32)22(26)33)20-23(29(17)13-15-9-5-3-6-10-15)27-25(28-24(20)34-14-18(30)31)35-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H2,26,33)(H,30,31)