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

Systemtic Name: 8-heptylsulfanyl-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-heptylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 8-(heptylthio)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-heptylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-(heptylthio)-3-methyl-xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N4O2S/c1-3-4-5-6-10-13-27-20-21-17-16(18(25)22-19(26)23(17)2)24(20)14-15-11-8-7-9-12-15/h7-9,11-12H,3-6,10,13-14H2,1-2H3,(H,22,25,26)