1,3-dimethyl-8-[[1-(phenylmethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-7-propyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[[1-(phenylmethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-7-propyl-purine-2,6-dione Openeye Name: 8-[(1-benzyltriazol-4-yl)methylsulfanyl]-1,3-dimethyl-7-propyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[1-(phenylmethyl)-4-triazolyl]methylthio]-7-propylpurine-2,6-dione IUPAC Name: 8-[(1-benzyltriazol-4-yl)methylsulfanyl]-1,3-dimethyl-7-propylpurine-2,6-dione Traditional Name: 8-[(1-benzyltriazol-4-yl)methylthio]-1,3-dimethyl-7-propyl-xanthine Formula: C20H23N7O2S MolecularWeight: 425.50732

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1SCC3=CN(N=N3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCN1C2=C(N=C1SCC3=CN(N=N3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C20H23N7O2S/c1-4-10-27-16-17(24(2)20(29)25(3)18(16)28)21-19(27)30-13-15-12-26(23-22-15)11-14-8-6-5-7-9-14/h5-9,12H,4,10-11,13H2,1-3H3