8-[(4-azanyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(4-azanyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-3-benzyl-7-butyl-purine-2,6-dione CAS Name: 8-[[(4-amino-1,2,4-triazol-3-yl)thio]methyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-3-benzyl-7-butylpurine-2,6-dione Traditional Name: 8-[[(4-amino-1,2,4-triazol-3-yl)thio]methyl]-3-benzyl-7-butyl-xanthine Formula: C19H22N8O2S MolecularWeight: 426.49538

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4N

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4N

InChI

InChI=1S/C19H22N8O2S/c1-2-3-9-25-14(11-30-19-24-21-12-27(19)20)22-16-15(25)17(28)23-18(29)26(16)10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11,20H2,1H3,(H,23,28,29)