8-heptylsulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-heptylsulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-heptylsulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(heptylthio)-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-heptylsulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-(heptylthio)-1,3-dimethyl-xanthine Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C21H28N4O2S/c1-4-5-6-7-11-14-28-20-22-18-17(19(26)24(3)21(27)23(18)2)25(20)15-16-12-9-8-10-13-16/h8-10,12-13H,4-7,11,14-15H2,1-3H3