1,3-dimethyl-8-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanylpurine-2,6-dione Traditional Name: 7-benzyl-8-[(2-keto-2-piperidino-ethyl)thio]-1,3-dimethyl-xanthine Formula: C21H25N5O3S MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N3CCCCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N3CCCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H25N5O3S/c1-23-18-17(19(28)24(2)21(23)29)26(13-15-9-5-3-6-10-15)20(22-18)30-14-16(27)25-11-7-4-8-12-25/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3