3-methyl-8-pentylsulfanyl-7-propan-2-yl-purine-2,6-dione

Systemtic Name: 3-methyl-8-pentylsulfanyl-7-propan-2-yl-purine-2,6-dione Openeye Name: 7-isopropyl-3-methyl-8-pentylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-8-(pentylthio)-7-propan-2-ylpurine-2,6-dione IUPAC Name: 3-methyl-8-pentylsulfanyl-7-propan-2-ylpurine-2,6-dione Traditional Name: 8-(amylthio)-7-isopropyl-3-methyl-xanthine Formula: C14H22N4O2S MolecularWeight: 310.41508

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(N1C(C)C)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCSC1=NC2=C(N1C(C)C)C(=O)NC(=O)N2C

InChI

InChI=1S/C14H22N4O2S/c1-5-6-7-8-21-14-15-11-10(18(14)9(2)3)12(19)16-13(20)17(11)4/h9H,5-8H2,1-4H3,(H,16,19,20)