2-octylsulfanyl-4,6-bis(phenylmethylsulfanyl)pyrimidine-5-carboxylic acid

Systemtic Name: 2-octylsulfanyl-4,6-bis(phenylmethylsulfanyl)pyrimidine-5-carboxylic acid Openeye Name: 4,6-bis(benzylsulfanyl)-2-octylsulfanyl-pyrimidine-5-carboxylic acid CAS Name: 2-(octylthio)-4,6-bis(phenylmethylthio)-5-pyrimidinecarboxylic acid IUPAC Name: 4,6-bis(benzylsulfanyl)-2-octylsulfanylpyrimidine-5-carboxylic acid Traditional Name: 4,6-bis(benzylthio)-2-(octylthio)pyrimidine-5-carboxylic acid Formula: C27H32N2O2S3 MolecularWeight: 512.75018

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC(=C(C(=N1)SCC2=CC=CC=C2)C(=O)O)SCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCSC1=NC(=C(C(=N1)SCC2=CC=CC=C2)C(=O)O)SCC3=CC=CC=C3

InChI

InChI=1S/C27H32N2O2S3/c1-2-3-4-5-6-13-18-32-27-28-24(33-19-21-14-9-7-10-15-21)23(26(30)31)25(29-27)34-20-22-16-11-8-12-17-22/h7-12,14-17H,2-6,13,18-20H2,1H3,(H,30,31)