3,7-dimethyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(1-methyl-2-imidazolyl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(1-methylimidazol-2-yl)thio]propyl]xanthine Formula: C14H18N6O2S MolecularWeight: 334.39672

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CN=C1SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CN1C=CN=C1SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C14H18N6O2S/c1-17-7-5-15-13(17)23-8-4-6-20-12(21)10-11(16-9-18(10)2)19(3)14(20)22/h5,7,9H,4,6,8H2,1-3H3