8-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-ethyl-purine-2,6-dione

Systemtic Name: 8-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-ethyl-purine-2,6-dione Openeye Name: 8-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-ethyl-purine-2,6-dione CAS Name: 8-[[(5-amino-1H-1,2,4-triazol-3-yl)thio]methyl]-3-butyl-7-ethylpurine-2,6-dione IUPAC Name: 8-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-ethylpurine-2,6-dione Traditional Name: 8-[[(5-amino-1H-1,2,4-triazol-3-yl)thio]methyl]-3-butyl-7-ethyl-xanthine Formula: C14H20N8O2S MolecularWeight: 364.426

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)N)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)N)CC

InChI

InChI=1S/C14H20N8O2S/c1-3-5-6-22-10-9(11(23)17-14(22)24)21(4-2)8(16-10)7-25-13-18-12(15)19-20-13/h3-7H2,1-2H3,(H,17,23,24)(H3,15,18,19,20)