7-butyl-3-(phenylmethyl)-8-(1,3,4-thiadiazol-2-ylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-(1,3,4-thiadiazol-2-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(1,3,4-thiadiazol-2-ylsulfanylmethyl)purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[(1,3,4-thiadiazol-2-ylthio)methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(1,3,4-thiadiazol-2-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(1,3,4-thiadiazol-2-ylthio)methyl]xanthine Formula: C19H20N6O2S2 MolecularWeight: 428.5311

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CS4

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CS4

InChI

InChI=1S/C19H20N6O2S2/c1-2-3-9-24-14(11-28-19-23-20-12-29-19)21-16-15(24)17(26)22-18(27)25(16)10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H,22,26,27)