3-methyl-8-pentylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-pentylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-pentylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-(pentylthio)-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-pentylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(amylthio)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H26N4O2S/c1-3-4-8-14-27-20-21-17-16(18(25)22-19(26)23(17)2)24(20)13-9-12-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H,22,25,26)