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

Systemtic Name: 1,3-dimethyl-8-octylsulfanyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-octylsulfanyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-(octylthio)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-octylsulfanylpurine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(octylthio)xanthine Formula: C22H30N4O2S MolecularWeight: 414.5642

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C22H30N4O2S/c1-4-5-6-7-8-12-15-29-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3