2-octylsulfanyl-4-[(phenylmethyl)amino]-6-(phenylmethylsulfanyl)pyrimidine-5-carboxylic acid

Systemtic Name: 2-octylsulfanyl-4-[(phenylmethyl)amino]-6-(phenylmethylsulfanyl)pyrimidine-5-carboxylic acid Openeye Name: 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanyl-pyrimidine-5-carboxylic acid CAS Name: 2-(octylthio)-4-[(phenylmethyl)amino]-6-(phenylmethylthio)-5-pyrimidinecarboxylic acid IUPAC Name: 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid Traditional Name: 4-(benzylamino)-6-(benzylthio)-2-(octylthio)pyrimidine-5-carboxylic acid Formula: C27H33N3O2S2 MolecularWeight: 495.69982

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC(=C(C(=N1)SCC2=CC=CC=C2)C(=O)O)NCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCSC1=NC(=C(C(=N1)SCC2=CC=CC=C2)C(=O)O)NCC3=CC=CC=C3

InChI

InChI=1S/C27H33N3O2S2/c1-2-3-4-5-6-13-18-33-27-29-24(28-19-21-14-9-7-10-15-21)23(26(31)32)25(30-27)34-20-22-16-11-8-12-17-22/h7-12,14-17H,2-6,13,18-20H2,1H3,(H,31,32)(H,28,29,30)