3-butyl-8-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]-7-methyl-xanthine Formula: C25H33N7O2S MolecularWeight: 495.64022

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC)C4=CC=C(C=C4)C(C)(C)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC)C4=CC=C(C=C4)C(C)(C)C)C

InChI

InChI=1S/C25H33N7O2S/c1-7-9-14-32-21-19(22(33)27-23(32)34)30(6)18(26-21)15-35-24-29-28-20(31(24)8-2)16-10-12-17(13-11-16)25(3,4)5/h10-13H,7-9,14-15H2,1-6H3,(H,27,33,34)