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

Systemtic Name: 3-methyl-7-[2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-8-(1-piperidyl)purine-2,6-dione CAS Name: 3-methyl-7-[2-[(1-phenyl-5-tetrazolyl)thio]ethyl]-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-[2-[(1-phenyltetrazol-5-yl)thio]ethyl]-8-piperidino-xanthine Formula: C20H23N9O2S MolecularWeight: 453.52072

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NN=NN4C5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NN=NN4C5=CC=CC=C5

InChI

InChI=1S/C20H23N9O2S/c1-26-16-15(17(30)22-19(26)31)28(18(21-16)27-10-6-3-7-11-27)12-13-32-20-23-24-25-29(20)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,22,30,31)