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

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

Systemtic Name:3-methyl-8-octylsulfanyl-7-(phenylmethyl)purine-2,6-dione
Openeye Name:7-benzyl-3-methyl-8-octylsulfanyl-purine-2,6-dione
CAS Name:3-methyl-8-(octylthio)-7-(phenylmethyl)purine-2,6-dione
IUPAC Name:7-benzyl-3-methyl-8-octylsulfanylpurine-2,6-dione
Traditional Name:7-benzyl-3-methyl-8-(octylthio)xanthine
Formula: C21H28N4O2S
MolecularWeight: 400.53762
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Descriptors Computed from Structure

Canonical SMILES:

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


Isomeric SMILES

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


InChI

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


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