3-methyl-7-[3-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propyl]-8-piperidin-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(1-piperidyl)purine-2,6-dione CAS Name: 3-methyl-7-[3-[(1-phenyl-5-tetrazolyl)thio]propyl]-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-[3-[(1-phenyltetrazol-5-yl)thio]propyl]-8-piperidino-xanthine Formula: C21H25N9O2S MolecularWeight: 467.5473

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCCSC4=NN=NN4C5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCCSC4=NN=NN4C5=CC=CC=C5

InChI

InChI=1S/C21H25N9O2S/c1-27-17-16(18(31)23-20(27)32)29(19(22-17)28-11-6-3-7-12-28)13-8-14-33-21-24-25-26-30(21)15-9-4-2-5-10-15/h2,4-5,9-10H,3,6-8,11-14H2,1H3,(H,23,31,32)