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

Systemtic Name: 8-[(4-azanyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-propyl-purine-2,6-dione Openeye Name: 8-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-propyl-purine-2,6-dione CAS Name: 8-[[(4-amino-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-3-butyl-7-propylpurine-2,6-dione IUPAC Name: 8-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-7-propylpurine-2,6-dione Traditional Name: 8-[[(4-amino-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-3-butyl-7-propyl-xanthine Formula: C21H26N8O2S MolecularWeight: 454.54854

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3N)C4=CC=CC=C4)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3N)C4=CC=CC=C4)CCC

InChI

InChI=1S/C21H26N8O2S/c1-3-5-12-28-18-16(19(30)24-20(28)31)27(11-4-2)15(23-18)13-32-21-26-25-17(29(21)22)14-9-7-6-8-10-14/h6-10H,3-5,11-13,22H2,1-2H3,(H,24,30,31)